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Compound Detail

CHEMBL5198642

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Cn1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)Nc2ccccc2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198642
Phase Preclinical
Structure Type MOL
InChI Key AUSNUTDUAKKWLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.20
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N6O2S
MW 406.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.77

Activity Summary

IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 240.0 nM 6.62 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