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Compound Detail

CHEMBL2070545

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

Basic Information

ChEMBL ID CHEMBL2070545
Phase Preclinical
Structure Type MOL
InChI Key LYEAESRMZPGQFE-OVCLIPMQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
1.71
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.50
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 C13H14N4OS
MW 274.35
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 6.96 6.96 110.0 1
HCT-116
CHEMBL394
 IC50 4.68 4.68 20750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 110.0 nM 6.96 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 22858101
HCT-116 IC50 = 20750.0 nM 4.68 Antiproliferative activity against human HCT116 cells expressing p53 after 72 hr... 22858101

Literature References

PubMed DOI Target Context # Activities
24900837 10.1021/ml400422a HCT-116 5
22858101 10.1016/j.bmcl.2012.07.030 SK-N-MC 3
22858101 10.1016/j.bmcl.2012.07.030 HCT-116 2
22858101 10.1016/j.bmcl.2012.07.030 ADMET 1
22858101 10.1016/j.bmcl.2012.07.030 NHDF 1
24900837 10.1021/ml400422a NHDF 1
24900837 10.1021/ml400422a HeLa 1
24900837 10.1021/ml400422a Raji 1

Data from ChEMBL 36 via Core Engine