isothiourea-1t
SMILES | CC1(C)N=c2n(C1)c(cs2)CS/C(=N\C1CCCCC1)/NC1CCCCC1 |
InChIKey | OOSUDWRRWZVFEB-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 5 |
Hydrogen bond donors | 1 |
Rotatable bonds | 4 |
Molecular weight (Da) | 406.2 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
EP4 | PE2R4 | Mouse | Prostanoid | A | pKi | 9.15 | 9.15 | 9.15 | Guide to Pharmacology |
EP3 | PE2R3 | Mouse | Prostanoid | A | pKi | 7.25 | 7.25 | 7.25 | ChEMBL |
EP4 | PE2R4 | Human | Prostanoid | A | pKi | 9.4 | 9.4 | 9.4 | ChEMBL |
EP4 | PE2R4 | Mouse | Prostanoid | A | pKi | 9.15 | 9.15 | 9.15 | ChEMBL |
EP2 | PE2R2 | Mouse | Prostanoid | A | pKi | 6.21 | 6.21 | 6.21 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
EP2 | PE2R2 | Human | Prostanoid | A | pEC50 | 5.0 | 5.61 | 6.21 | ChEMBL |
EP4 | PE2R4 | Human | Prostanoid | A | pEC50 | 9.85 | 10.43 | 11.0 | ChEMBL |
EP4 | PE2R4 | Rat | Prostanoid | A | pEC50 | 8.85 | 8.85 | 8.85 | ChEMBL |
EP4 | PE2R4 | Mouse | Prostanoid | A | pEC50 | 8.8 | 8.8 | 8.8 | ChEMBL |