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Compound Detail

CHEMBL4160782

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Cc1cc(Oc2ccc(S(=O)(=O)N3CC(C(=O)O)Cc4ccccc43)cc2)cc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160782
Phase Preclinical
Structure Type MOL
InChI Key RGQCMYHCMAKVGY-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

472.0
MW (Da)
5.20
ALogP
4
HBA
1
HBD
83.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClNO5S
MW 471.96
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.07

Activity Summary

Ki 5 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCL1-BAK1 complex
CHEMBL3885523
 Ki 6.92 6.92 120.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.92 6.7933 120.0 3
Bcl-2-like protein 1
CHEMBL4625
 Ki 5.3 5.3 5010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 120.0 nM 6.92 Inhibition of FITC-BAK binding to His6 tagged MBP fused recombinant human MCL1 (... 29407973
MCL1-BAK1 complex Ki = 120.0 nM 6.92 Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant b... 33333396
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 120.0 nM 6.92 Inhibition of FITC-labelled BAK BH3 peptide to MCL-1 (172 to 327 residues) (unkn... 36760746
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 286.0 nM 6.54 fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS... -
Bcl-2-like protein 1 Ki = 5010.0 nM 5.3 Binding affinity to BCL-xL (unknown origin) assessed as inhibition constant 36760746

Literature References

PubMed DOI Target Context # Activities
29407973 10.1016/j.ejmech.2018.01.076 A-375 1
29407973 10.1016/j.ejmech.2018.01.076 Induced myeloid leukemia cell differentiation protein Mcl-1 1
33333396 10.1016/j.ejmech.2020.113038 MCL1-BAK1 complex 1
36760746 10.1039/d2md00277a Bcl-2-like protein 1 1
36760746 10.1039/d2md00277a Induced myeloid leukemia cell differentiation protein Mcl-1 1
36760746 10.1039/d2md00277a Unchecked 1

Data from ChEMBL 36 via Core Engine