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Compound Detail

CHEMBL2398265

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C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2C)o1

Basic Information

ChEMBL ID CHEMBL2398265
Phase Preclinical
Structure Type MOL
InChI Key FJHDWRGRPRSRAA-YDZHTSKRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
5.40
ALogP
6
HBA
2
HBD
87.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O3S
MW 391.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-like protein 1
CHEMBL4625
IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-like protein 1 IC50 = 1500.0 nM 5.82 Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay 23767404

Literature References

PubMed DOI Target Context # Activities
23767404 10.1021/jm400556w Bcl-2-like protein 1 1

Data from ChEMBL 36 via Core Engine