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Compound Detail

CHEMBL2159739

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CCn1c(C)c(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)c1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159739
Phase Preclinical
Structure Type MOL
InChI Key PYQJFMBPKZZCMB-KXQOOQHDSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

922.6
MW (Da)
10.06
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 C48H52ClN7O6S2
MW 922.57
Aromatic Rings 6
Heavy Atoms 64
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
NCI-H1963
CHEMBL2366075
 IC50 8.35 8.35 4.5 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 8.18 8.18 6.6 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.09 8.09 8.1 2
NCI-H1417
CHEMBL2366149
 IC50 7.75 7.75 17.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.0 nM 8.7 Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... 22747598
Apoptosis regulator Bcl-2 IC50 = 2.0 nM 8.7 Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarizati... 23448298
NCI-H1963 IC50 = 4.5 nM 8.35 Antiproliferative activity against human NCI-H1963 cells after 4 days by WST8 as... 22747598
Bcl-2-like protein 1 IC50 = 6.6 nM 8.18 Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... 22747598
Bcl-2-like protein 1 IC50 = 6.6 nM 8.18 Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polariza... 23448298
NON-PROTEIN TARGET IC50 = 8.1 nM 8.09 Antiproliferative activity against human NCI-H146 cells after 4 days by WST8 ass... 22747598
NON-PROTEIN TARGET IC50 = 8.1 nM 8.09 Cytotoxicity against human NCI-H146 cells assessed as growth inhibition after 4 ... 23448298
NCI-H1417 IC50 = 17.7 nM 7.75 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 NCI-H146 10
22747598 10.1021/jm300608w NON-PROTEIN TARGET 6
22747598 10.1021/jm300608w Bcl-2-like protein 1 2
22747598 10.1021/jm300608w Unchecked 2
22747598 10.1021/jm300608w Mus musculus 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
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