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Compound Detail

CHEMBL1689145

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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1S(=O)(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1689145
Phase Preclinical
Structure Type MOL
InChI Key GFIQKTNEPGLOBO-PGUFJCEWSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

956.6
MW (Da)
9.69
ALogP
11
HBA
2
HBD
127.8
PSA (Ų)
0.09
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 C46H53ClF3N7O4S3
MW 956.62
Aromatic Rings 5
Heavy Atoms 64
NP-Likeness -1.03

Activity Summary

EC50 7 meas. best 7.94
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 8.3 8.3 5.0 1
MEF
CHEMBL614342
 EC50 7.94 6.5525 11.6 4
Bcl-2-like protein 2
CHEMBL4677
 IC50 6.56 6.56 275.0 1
NCI-H1963
CHEMBL2366075
 EC50 6.52 6.52 300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.15 6.15 710.0 1
NCI-H889
CHEMBL2366169
 EC50 6.14 6.14 720.0 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 = 5.0 nM 8.3 Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay 21366295
MEF EC50 = 11.6 nM 7.94 Cytotoxicity against mouse mcl-1 deficient MEF cells after 24 hrs by Cell titer ... 21366295
MEF EC50 = 37.2 nM 7.43 Cytotoxicity against mouse mcl-1 deficient MEF cells after 24 hrs by Cell titer ... 21366295
Bcl-2-like protein 2 IC50 = 275.0 nM 6.56 Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay 21366295
NCI-H1963 EC50 = 300.0 nM 6.52 Cytotoxicity against human NCI-H1963 after 48 hrs by MTS assay in presence of 10... 21366295
NON-PROTEIN TARGET EC50 = 710.0 nM 6.15 Cytotoxicity against human NCI-H146 after 48 hrs by MTS assay in presence of 10%... 21366295
NCI-H889 EC50 = 720.0 nM 6.14 Cytotoxicity against human NCI-H889 after 48 hrs by MTS assay in presence of 10%... 21366295
MEF EC50 = 2650.0 nM 5.58 Cytotoxicity against mouse MEF cells expressing mcl-1 fl/fl after 24 hrs by Cell... 21366295
MEF EC50 = 5460.0 nM 5.26 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