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Compound Detail

CHEMBL4580791

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CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2cn[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580791
Phase Preclinical
Structure Type MOL
InChI Key YPGXKASHRPRRKF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
1.92
ALogP
4
HBA
3
HBD
79.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4O2S
MW 316.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.60

Activity Summary

IC50 3 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 4.44 4.41 36000.0 2
MM1.S
CHEMBL4296471
 IC50 4.2 4.2 63100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 36000.0 nM 4.44 Vasodilating activity in Wistar rat aortic rings assessed as reduction in KCl-in... 31673316
Aorta IC50 = 42000.0 nM 4.38 Vasodilating activity in Wistar rat aortic rings assessed as reduction in phenyl... 31673316
MM1.S IC50 = 63100.0 nM 4.2 Antiproliferative activity against human MM1S cells incubated for 72 hrs by MTT ... 31673316

Literature References

PubMed DOI Target Context # Activities
31673316 10.1039/C9MD00108E Aorta 4
31673316 10.1039/C9MD00108E MM1.S 1
31673316 10.1039/C9MD00108E A549 1
31673316 10.1039/C9MD00108E HCT-116 1
31673316 10.1039/C9MD00108E MCF7 1
31673316 10.1039/C9MD00108E Unchecked 1

Data from ChEMBL 36 via Core Engine