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Compound Detail

CHEMBL2159737

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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
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159737
Phase Preclinical
Structure Type MOL
InChI Key IUXZRSUDCUOHPK-DIPNUNPCSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

908.5
MW (Da)
9.58
ALogP
11
HBA
3
HBD
153.3
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 C47H50ClN7O6S2
MW 908.55
Aromatic Rings 6
Heavy Atoms 63
NP-Likeness -1.31

Activity Summary

IC50 8 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 8.89 8.89 1.3 1
Unchecked
CHEMBL612545
 IC50 8.89 8.89 1.3 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 8.22 8.22 6.0 2
NCI-H1963
CHEMBL2366075
 IC50 7.72 7.72 19.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.21 7.21 61.0 2
NCI-H1417
CHEMBL2366149
 IC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.3 nM 8.89 Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... 22747598
Apoptosis regulator Bcl-2 IC50 = 1.3 nM 8.89 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 = 19.0 nM 7.72 Antiproliferative activity against human NCI-H1963 cells after 4 days by WST8 as... 22747598
NON-PROTEIN TARGET IC50 = 61.0 nM 7.21 Antiproliferative activity against human NCI-H146 cells after 4 days by WST8 ass... 22747598
NON-PROTEIN TARGET IC50 = 61.0 nM 7.21 Cytotoxicity against human NCI-H146 cells assessed as growth inhibition after 4 ... 23448298
NCI-H1417 IC50 = 93.0 nM 7.03 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 NON-PROTEIN TARGET 2
22747598 10.1021/jm300608w NCI-H146 2
22747598 10.1021/jm300608w NCI-H1417 1
22747598 10.1021/jm300608w NCI-H1963 1
22747598 10.1021/jm300608w Induced myeloid leukemia cell differentiation protein Mcl-1 1
23030453 10.1021/jm3010306 Induced myeloid leukemia cell differentiation protein Mcl-1 1
23030453 10.1021/jm3010306 Unchecked 1
23030453 10.1021/jm3010306 Apoptosis regulator Bcl-2 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