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Compound Detail

CHEMBL5190710

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Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)c2cc(Br)co2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190710
Phase Preclinical
Structure Type MOL
InChI Key SEXKTXMJEMRSLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.3
MW (Da)
3.16
ALogP
7
HBA
1
HBD
104.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14BrN5O3S
MW 460.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.55

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 360.0 nM 6.44 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 35476936

Literature References

PubMed DOI Target Context # Activities
35476936 10.1021/acs.jmedchem.2c00004 143B 1

Data from ChEMBL 36 via Core Engine