Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1689143

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1689143
Phase Preclinical
Structure Type MOL
InChI Key JSFKNCWQOKKNFV-PGUFJCEWSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

869.6
MW (Da)
9.30
ALogP
11
HBA
2
HBD
136.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H53ClN8O4S2
MW 869.56
Aromatic Rings 5
Heavy Atoms 60
NP-Likeness -1.14

Activity Summary

EC50 7 meas. best 7.8
IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-like protein 1
CHEMBL4625
 IC50 8.52 8.52 3.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 7.92 7.92 12.0 1
MEF
CHEMBL614342
 EC50 7.8 6.5425 16.0 4
NCI-H1963
CHEMBL2366075
 EC50 6.77 6.77 170.0 1
NCI-H889
CHEMBL2366169
 EC50 6.39 6.39 410.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.27 6.27 540.0 1
Bcl-2-like protein 2
CHEMBL4677
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-like protein 1 IC50 = 3.0 nM 8.52 Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen compe... 21366295
Apoptosis regulator Bcl-2 IC50 = 12.0 nM 7.92 Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay 21366295
MEF EC50 = 16.0 nM 7.8 Cytotoxicity against mouse mcl-1 deficient MEF cells after 24 hrs by Cell titer ... 21366295
MEF EC50 = 61.0 nM 7.21 Cytotoxicity against mouse mcl-1 deficient MEF cells after 24 hrs by Cell titer ... 21366295
NCI-H1963 EC50 = 170.0 nM 6.77 Cytotoxicity against human NCI-H1963 after 48 hrs by MTS assay in presence of 10... 21366295
NCI-H889 EC50 = 410.0 nM 6.39 Cytotoxicity against human NCI-H889 after 48 hrs by MTS assay in presence of 10%... 21366295
NON-PROTEIN TARGET EC50 = 540.0 nM 6.27 Cytotoxicity against human NCI-H146 after 48 hrs by MTS assay in presence of 10%... 21366295
Bcl-2-like protein 2 IC50 = 540.0 nM 6.27 Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay 21366295
MEF EC50 = 1610.0 nM 5.79 Cytotoxicity against mouse MEF cells expressing mcl-1 fl/fl after 24 hrs by Cell... 21366295
MEF EC50 = 4300.0 nM 5.37 Cytotoxicity against mouse MEF cells expressing mcl-1 fl/fl after 24 hrs by Cell... 21366295

Literature References

PubMed DOI Target Context # Activities
21366295 10.1021/jm101596e MEF 4
21366295 10.1021/jm101596e NCI-H1963 1
21366295 10.1021/jm101596e NCI-H889 1
21366295 10.1021/jm101596e NON-PROTEIN TARGET 1
21366295 10.1021/jm101596e Bcl-2-like protein 1 1
21366295 10.1021/jm101596e Apoptosis regulator Bcl-2 1
21366295 10.1021/jm101596e Bcl-2-like protein 2 1
21366295 10.1021/jm101596e Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine