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Compound Detail

CHEMBL2159738

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Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159738
Phase Preclinical
Structure Type MOL
InChI Key IUURYJVPFGWYCA-KXQOOQHDSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

864.5
MW (Da)
9.88
ALogP
10
HBA
2
HBD
116.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H50ClN7O4S2
MW 864.54
Aromatic Rings 6
Heavy Atoms 60
NP-Likeness -1.47

Activity Summary

IC50 6 meas. best 7.96
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-like protein 1
CHEMBL4625
 Ki 8.92 8.92 1.2 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 7.96 7.96 11.0 2
Unchecked
CHEMBL612545
 Ki 7.6 7.6 25.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 7.0 7.0 99.0 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 99.0 1
NCI-H1963
CHEMBL2366075
 IC50 5.19 5.19 6475.0 1
NCI-H1417
CHEMBL2366149
 IC50 5.04 5.04 9229.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-like protein 1 Ki = 1.2 nM 8.92 Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... 22747598
Bcl-2-like protein 1 IC50 = 11.0 nM 7.96 Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... 22747598
Bcl-2-like protein 1 IC50 = 11.0 nM 7.96 Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polariza... 23448298
Unchecked Ki = 25.0 nM 7.6 Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... 22747598
Unchecked IC50 = 99.0 nM 7.0 Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... 22747598
Apoptosis regulator Bcl-2 IC50 = 99.0 nM 7.0 Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarizati... 23448298
NCI-H1963 IC50 = 6475.0 nM 5.19 Antiproliferative activity against human NCI-H1963 cells after 4 days by WST8 as... 22747598
NCI-H1417 IC50 = 9229.0 nM 5.04 Antiproliferative activity against human NCI-H1417 cells after 4 days by WST8 as... 22747598

Literature References

PubMed DOI Target Context # Activities
22747598 10.1021/jm300608w Bcl-2-like protein 1 2
22747598 10.1021/jm300608w Unchecked 2
22747598 10.1021/jm300608w NCI-H1963 1
22747598 10.1021/jm300608w NCI-H1417 1
22747598 10.1021/jm300608w NON-PROTEIN TARGET 1
22747598 10.1021/jm300608w Induced myeloid leukemia cell differentiation protein Mcl-1 1
23448298 10.1021/jm4001105 NON-PROTEIN TARGET 1
23448298 10.1021/jm4001105 Bcl-2-like protein 1 1
23448298 10.1021/jm4001105 Apoptosis regulator Bcl-2 1

Data from ChEMBL 36 via Core Engine