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Compound Detail

CHEMBL2070547

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CNC(=S)N/N=C/c1c(O)ccc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070547
Phase Preclinical
Structure Type MOL
InChI Key BCBGKSUKIOEQSI-VIZOYTHASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
1.37
ALogP
4
HBA
3
HBD
69.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N4OS
MW 260.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 6.21 6.21 620.0 1
HCT-116
CHEMBL394
 IC50 5.09 5.09 8060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 620.0 nM 6.21 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 22858101
HCT-116 IC50 = 8060.0 nM 5.09 Antiproliferative activity against p53-deficient human HCT116 cells after 72 hrs... 22858101

Literature References

PubMed DOI Target Context # Activities
22858101 10.1016/j.bmcl.2012.07.030 HCT-116 12
22858101 10.1016/j.bmcl.2012.07.030 SK-N-MC 3
22858101 10.1016/j.bmcl.2012.07.030 NHDF 1

Data from ChEMBL 36 via Core Engine