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Compound Detail

CHEMBL4465718

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C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465718
Phase Preclinical
Structure Type MOL
InChI Key BNATWTSFOSDXBZ-CQYHMPFISA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

587.2
MW (Da)
5.22
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.44
QED
2
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H39ClN2O5S
MW 587.18
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.26

Activity Summary

Ki 4 meas. best 10.15
IC50 3 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G1/S-specific cyclin-D1
CHEMBL3610
 Ki 10.15 10.15 0.1 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 9.85 9.8 0.1 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 9.15 9.15 0.7 2
OPM-2
CHEMBL2366353
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G1/S-specific cyclin-D1 Ki = 0.07 nM 10.15 Binding affinity to human BCL1 assessed as inhibition constant 39171975
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.14 nM 9.85 Inhibition of TAMRA-labeled BIM BH3 peptide binding to human Mcl1 (171 to 327 re... 31580668
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.14 nM 9.85 Binding affinity to Mcl-1 (unknown origin) 34530384
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.2 nM 9.7 Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed... 33253879
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 0.7 nM 9.15 Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed... 33253879
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 0.7 nM 9.15 Inhibition of TAMRA-labeled BIM-BH3 peptide binding to 6His-tagged human recombi... 34530384
OPM-2 IC50 = 2100.0 nM 5.68 Anticancer activity against human OPM-2 cells assessed as inhibition of cell via... 33253879

Literature References

PubMed DOI Target Context # Activities
33253879 10.1016/j.bmcl.2020.127717 Induced myeloid leukemia cell differentiation protein Mcl-1 2
34530384 10.1016/j.ejmech.2021.113837 Induced myeloid leukemia cell differentiation protein Mcl-1 2
31580668 10.1021/acs.jmedchem.9b00983 Induced myeloid leukemia cell differentiation protein Mcl-1 1
33253879 10.1016/j.bmcl.2020.127717 OPM-2 1
39171975 10.1021/acs.jmedchem.4c01163 G1/S-specific cyclin-D1 1

Data from ChEMBL 36 via Core Engine