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Compound Detail

CHEMBL2070441

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Oc1ccc2cccnc2c1/C=N/NC(=S)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070441
Phase Preclinical
Structure Type MOL
InChI Key MXLGOJLYHQZLOK-YBFXNURJSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.26
ALogP
4
HBA
3
HBD
69.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4OS
MW 322.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.59

Activity Summary

IC50 4 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 5.79 5.79 1630.0 1
NHDF
CHEMBL614200
 IC50 4.83 4.83 14940.0 1
HCT-116
CHEMBL394
 IC50 4.79 4.76 16280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 1630.0 nM 5.79 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 22858101
NHDF IC50 = 14940.0 nM 4.83 Antiproliferative activity against human NHDF cells after 72 hrs by MTT assay 22858101
HCT-116 IC50 = 16280.0 nM 4.79 Antiproliferative activity against human HCT116 cells expressing p53 after 72 hr... 22858101
HCT-116 IC50 = 18620.0 nM 4.73 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 2
22858101 10.1016/j.bmcl.2012.07.030 SK-N-MC 2
22858101 10.1016/j.bmcl.2012.07.030 NHDF 1

Data from ChEMBL 36 via Core Engine