CHEMBL4128926
SMILES | CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12 |
InChIKey | KYIGOCCCBXRHNJ-MXVIHJGJSA-N |
Chemical properties
Hydrogen bond acceptors | 6 |
Hydrogen bond donors | 3 |
Rotatable bonds | 8 |
Molecular weight (Da) | 583.2 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
GAL2 | GALR2 | Human | Galanin | A | pIC50 | 9.72 | 9.72 | 9.72 | ChEMBL |
5-HT5A | 5HT5A | Human | 5-Hydroxytryptamine | A | pIC50 | 6.97 | 6.97 | 6.97 | ChEMBL |
NTS1 | NTR1 | Human | Neurotensin | A | pIC50 | 9.6 | 9.6 | 9.6 | ChEMBL |
NK3 | NK3R | Human | Tachykinin | A | pIC50 | 8.09 | 8.09 | 8.09 | ChEMBL |
CCR1 | CCR1 | Human | Chemokine | A | pIC50 | 10.09 | 10.09 | 10.09 | ChEMBL |
VPAC1 | VIPR1 | Human | VIP and PACAP | B1 | pIC50 | 9.33 | 9.33 | 9.33 | ChEMBL |
5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 7.85 | 7.85 | 7.85 | ChEMBL |
MT1 | MTR1A | Human | Melatonin | A | pIC50 | 9.77 | 9.77 | 9.77 | ChEMBL |
NK2 | NK2R | Human | Tachykinin | A | pIC50 | 8.92 | 8.92 | 8.92 | ChEMBL |
CXCR2 | CXCR2 | Human | Chemokine | A | pIC50 | 9.62 | 9.62 | 9.62 | ChEMBL |
Y2 | NPY2R | Human | Neuropeptide Y | A | pIC50 | 9.55 | 9.55 | 9.55 | ChEMBL |
NOP | OPRX | Human | Opioid | A | pIC50 | 9.01 | 9.01 | 9.01 | ChEMBL |
B2 | BKRB2 | Human | Bradykinin | A | pIC50 | 7.68 | 7.68 | 7.68 | ChEMBL |
CCK1 | CCKAR | Human | Cholecystokinin | A | pIC50 | 9.92 | 9.92 | 9.92 | ChEMBL |
ETA | EDNRA | Human | Endothelin | A | pIC50 | 10.64 | 10.64 | 10.64 | ChEMBL |
Y1 | NPY1R | Human | Neuropeptide Y | A | pIC50 | 9.89 | 9.89 | 9.89 | ChEMBL |
AT1 | AGTR1 | Human | Angiotensin | A | pIC50 | 9.33 | 9.33 | 9.33 | ChEMBL |
V1A | V1AR | Human | Vasopressin and oxytocin | A | pIC50 | 8.96 | 8.96 | 8.96 | ChEMBL |
H2 | HRH2 | Human | Histamine | A | pIC50 | 6.85 | 6.85 | 6.85 | ChEMBL |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pIC50 | 9.41 | 9.41 | 9.41 | ChEMBL |
β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 6.53 | 6.53 | 6.53 | ChEMBL |
H1 | HRH1 | Human | Histamine | A | pIC50 | 8.77 | 8.77 | 8.77 | ChEMBL |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 9.14 | 9.14 | 9.14 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pIC50 | 9.68 | 9.68 | 9.68 | ChEMBL |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 6.59 | 6.59 | 6.59 | ChEMBL |
MC4 | MC4R | Human | Melanocortin | A | pIC50 | 9.68 | 9.68 | 9.68 | ChEMBL |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 8.49 | 8.49 | 8.49 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.32 | 7.32 | 7.32 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.75 | 7.75 | 7.75 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 9.19 | 9.19 | 9.19 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pIC50 | 9.37 | 9.37 | 9.37 | ChEMBL |
δ | OPRD | Human | Opioid | A | pIC50 | 8.22 | 8.22 | 8.22 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pIC50 | 9.77 | 9.77 | 9.77 | ChEMBL |
κ | OPRK | Human | Opioid | A | pIC50 | 8.96 | 8.96 | 8.96 | ChEMBL |
A2A | AA2AR | Human | Adenosine | A | pIC50 | 8.04 | 8.04 | 8.04 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pIC50 | 9.21 | 9.21 | 9.21 | ChEMBL |
μ | OPRM | Human | Opioid | A | pIC50 | 8.96 | 8.96 | 8.96 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pIC50 | 8.74 | 8.74 | 8.74 | ChEMBL |