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Compound Detail

CHEMBL1910506

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O=C1NC(=S)NC(=O)C1=Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910506
Phase Preclinical
Structure Type MOL
InChI Key NKTYXKDVJOPUEB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

381.8
MW (Da)
3.40
ALogP
3
HBA
3
HBD
74.0
PSA (Ų)
0.36
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 C19H12ClN3O2S
MW 381.84
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.84

Activity Summary

IC50 3 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.63 4.63 23500.0 1
A549
CHEMBL392
 IC50 4.56 4.56 27500.0 1
HEp-2
CHEMBL614735
 IC50 4.34 4.34 45700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 23500.0 nM 4.63 Cytotoxicity against human HeLa cells by MTT assay 22014995
A549 IC50 = 27500.0 nM 4.56 Cytotoxicity against human A549 cells by MTT assay 22014995
HEp-2 IC50 = 45700.0 nM 4.34 Cytotoxicity against human Hep2 cells by MTT assay 22014995

Literature References

PubMed DOI Target Context # Activities
22014995 10.1016/j.ejmech.2011.10.004 NON-PROTEIN TARGET 2
22014995 10.1016/j.ejmech.2011.10.004 Radical scavenging activity 1
22014995 10.1016/j.ejmech.2011.10.004 A549 1
22014995 10.1016/j.ejmech.2011.10.004 HEp-2 1
22014995 10.1016/j.ejmech.2011.10.004 HeLa 1

Data from ChEMBL 36 via Core Engine