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Compound Detail

CHEMBL2159740

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Cc1c(C(=O)O)c(-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(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159740
Phase Preclinical
Structure Type MOL
InChI Key NZOKTKRQBONDFO-LDLOPFEMSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

936.6
MW (Da)
10.62
ALogP
11
HBA
3
HBD
153.3
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H54ClN7O6S2
MW 936.60
Aromatic Rings 6
Heavy Atoms 65
NP-Likeness -1.33

Activity Summary

IC50 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 IC50 8.85 8.85 1.4 1
NCI-H1963
CHEMBL2366075
 IC50 8.72 8.72 1.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.52 8.52 3.0 2
NCI-H1417
CHEMBL2366149
 IC50 8.47 8.47 3.4 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 8.32 8.32 4.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.4 nM 8.85 Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... 22747598
Apoptosis regulator Bcl-2 IC50 = 1.4 nM 8.85 Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarizati... 23448298
NCI-H1963 IC50 = 1.9 nM 8.72 Antiproliferative activity against human NCI-H1963 cells after 4 days by WST8 as... 22747598
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Antiproliferative activity against human NCI-H146 cells after 4 days by WST8 ass... 22747598
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against human NCI-H146 cells assessed as growth inhibition after 4 ... 23448298
NCI-H1417 IC50 = 3.4 nM 8.47 Antiproliferative activity against human NCI-H1417 cells after 4 days by WST8 as... 22747598
Bcl-2-like protein 1 IC50 = 4.8 nM 8.32 Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... 22747598
Bcl-2-like protein 1 IC50 = 4.8 nM 8.32 Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polariza... 23448298

Literature References

PubMed DOI Target Context # Activities
22747598 10.1021/jm300608w NCI-H146 8
22747598 10.1021/jm300608w NON-PROTEIN TARGET 3
22747598 10.1021/jm300608w Bcl-2-like protein 1 2
22747598 10.1021/jm300608w Unchecked 2
22747598 10.1021/jm300608w NCI-H1417 1
22747598 10.1021/jm300608w NCI-H1963 1
22747598 10.1021/jm300608w Mus musculus 1
22747598 10.1021/jm300608w Induced myeloid leukemia cell differentiation protein Mcl-1 1
23448298 10.1021/jm4001105 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