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Compound Detail

CHEMBL1671915

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COc1cc(NS(C)(=O)=O)ccc1Nc1cc2ncncc2c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1671915
Phase Preclinical
Structure Type MOL
InChI Key QFMOETMHHVUALR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.91
ALogP
6
HBA
2
HBD
93.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O3S
MW 394.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.51 4.51 30700.0 1
A-431
CHEMBL614069
 IC50 4.11 4.11 77700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 30700.0 nM 4.51 Growth inhibition in human HL60 cells after 72 hrs by trypan blue assay 21216603
A-431 IC50 = 77700.0 nM 4.11 Growth inhibition in human A431 cells after 72 hrs by trypan blue assay 21216603

Literature References

PubMed DOI Target Context # Activities
21216603 10.1016/j.bmc.2010.12.037 HL-60 1
21216603 10.1016/j.bmc.2010.12.037 A-431 1
21216603 10.1016/j.bmc.2010.12.037 HeLa 1

Data from ChEMBL 36 via Core Engine