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Compound Detail

CHEMBL2070442

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CN(C)C(=S)N/N=C/c1ccc2cccc(O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070442
Phase Preclinical
Structure Type MOL
InChI Key KUZFTNBEKWJENP-RIYZIHGNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 -1.36

Activity Summary

IC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.57 6.57 270.0 1
SK-N-MC
CHEMBL614163
 IC50 5.01 5.01 9690.0 1
NHDF
CHEMBL614200
 IC50 4.8 4.8 15840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 270.0 nM 6.57 Antiproliferative activity against p53-deficient human HCT116 cells after 72 hrs... 22858101
SK-N-MC IC50 = 9690.0 nM 5.01 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 22858101
NHDF IC50 = 15840.0 nM 4.8 Antiproliferative activity against human NHDF cells after 72 hrs by MTT assay 22858101

Literature References

PubMed DOI Target Context # Activities
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 NHDF 1

Data from ChEMBL 36 via Core Engine