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Compound Detail

CHEMBL2398260

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O=C(O)c1csc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2398260
Phase Preclinical
Structure Type MOL
InChI Key VQBHQKNPDJBYMG-IWIPYMOSSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.27
ALogP
7
HBA
2
HBD
87.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N4O2S2
MW 420.52
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.71

Activity Summary

IC50 6 meas. best 7.89
EC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-like protein 1
CHEMBL4625
 IC50 7.89 7.755 13.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.58 6.175 260.0 2
Bcl-2-like protein 2
CHEMBL4677
 IC50 5.3 5.3 5000.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 5.3 5.3 5000.0 1
Unchecked
CHEMBL612545
 IC50 5.3 4.85 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-like protein 1 IC50 = 13.0 nM 7.89 Binding affinity to human GST-tagged Bcl-Xl by surface plasmon resonance assay 23767404
Bcl-2-like protein 1 IC50 = 24.0 nM 7.62 Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay 23767404
NON-PROTEIN TARGET EC50 = 260.0 nM 6.58 Cytotoxicity against mcl-1 deficient MFF assessed as cell viability after overni... 23767404
NON-PROTEIN TARGET EC50 = 1700.0 nM 5.77 Cytotoxicity against mcl-1 deficient MFF assessed as cell viability after overni... 23767404
Apoptosis regulator Bcl-2 IC50 = 5000.0 nM 5.3 Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay 23767404
Unchecked IC50 = 5000.0 nM 5.3 Binding affinity to human/mouse chimeric Mcl-1 by surface plasmon resonance assa... 23767404
Bcl-2-like protein 2 IC50 = 5000.0 nM 5.3 Binding affinity to Bcl-w (unknown origin) by surface plasmon resonance assay 23767404
Unchecked IC50 = 40000.0 nM 4.4 Binding affinity to human/mouse chimeric Mcl-1 by luminescence proximity assay 23767404

Literature References

PubMed DOI Target Context # Activities
23767404 10.1021/jm400556w NON-PROTEIN TARGET 4
23767404 10.1021/jm400556w Unchecked 2
23767404 10.1021/jm400556w Bcl-2-like protein 1 2
23767404 10.1021/jm400556w Apoptosis regulator Bcl-2 1
23767404 10.1021/jm400556w Bcl-2-like protein 2 1

Data from ChEMBL 36 via Core Engine