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Compound Detail

CHEMBL2159736

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CNC(=O)c1c(-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)n(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159736
Phase Preclinical
Structure Type MOL
InChI Key YIWXRYUKSQGNMX-KXQOOQHDSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

921.6
MW (Da)
9.24
ALogP
11
HBA
3
HBD
145.1
PSA (Ų)
0.05
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H53ClN8O5S2
MW 921.59
Aromatic Rings 6
Heavy Atoms 64
NP-Likeness -1.41

Activity Summary

IC50 8 meas. best 8.3
Ki 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 8.22 8.22 6.0 2
NCI-H1963
CHEMBL2366075
 IC50 7.52 7.52 30.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.44 7.44 36.0 2
NCI-H1417
CHEMBL2366149
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.1 nM 8.96 Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... 22747598
Unchecked IC50 = 5.0 nM 8.3 Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... 22747598
Apoptosis regulator Bcl-2 IC50 = 5.0 nM 8.3 Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarizati... 23448298
Bcl-2-like protein 1 IC50 = 6.0 nM 8.22 Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... 22747598
Bcl-2-like protein 1 IC50 = 6.0 nM 8.22 Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polariza... 23448298
NCI-H1963 IC50 = 30.0 nM 7.52 Antiproliferative activity against human NCI-H1963 cells after 4 days by WST8 as... 22747598
NON-PROTEIN TARGET IC50 = 36.0 nM 7.44 Antiproliferative activity against human NCI-H146 cells after 4 days by WST8 ass... 22747598
NON-PROTEIN TARGET IC50 = 36.0 nM 7.44 Cytotoxicity against human NCI-H146 cells assessed as growth inhibition after 4 ... 23448298
NCI-H1417 IC50 = 109.0 nM 6.96 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 Induced myeloid leukemia cell differentiation protein Mcl-1 1
22747598 10.1021/jm300608w NON-PROTEIN TARGET 1
22747598 10.1021/jm300608w NCI-H1963 1
22747598 10.1021/jm300608w NCI-H1417 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