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Compound Detail

CHEMBL3736460

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CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3736460
Phase Preclinical
Structure Type MOL
InChI Key NNIQHJGGBLORQZ-APGVRMINSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

862.6
MW (Da)
7.32
ALogP
9
HBA
2
HBD
174.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H35BrCl2N4O9S
MW 862.58
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -1.02

Activity Summary

Ki 4 meas. best 6.24
IC50 3 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.24 6.24 580.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 6.08 6.08 830.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 5.68 5.68 2100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.95 4.95 11200.0 1
MDA-MB-231
CHEMBL400
 IC50 4.8 4.8 15800.0 1
K562
CHEMBL385
 IC50 4.66 4.66 21900.0 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 = 580.0 nM 6.24 Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 pepti... 26620718
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 580.0 nM 6.24 Inhibition of 5-FAM-QEDIIRNIARHLAQVGDSMDRSIPPG binding to Mcl-1 (unknown origin)... 27810438
Apoptosis regulator Bcl-2 Ki = 830.0 nM 6.08 Competitive binding affinity to Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 pepti... 26620718
Bcl-2-like protein 1 Ki = 2100.0 nM 5.68 Competitive binding affinity to Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 pept... 26620718
NON-PROTEIN TARGET IC50 = 11200.0 nM 4.95 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 26620718
MDA-MB-231 IC50 = 15800.0 nM 4.8 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 26620718
K562 IC50 = 21900.0 nM 4.66 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 26620718

Literature References

PubMed DOI Target Context # Activities
26620718 10.1016/j.bmc.2015.11.014 Bcl-2-like protein 1 1
26620718 10.1016/j.bmc.2015.11.014 Induced myeloid leukemia cell differentiation protein Mcl-1 1
26620718 10.1016/j.bmc.2015.11.014 Apoptosis regulator Bcl-2 1
26620718 10.1016/j.bmc.2015.11.014 MDA-MB-231 1
26620718 10.1016/j.bmc.2015.11.014 NON-PROTEIN TARGET 1
26620718 10.1016/j.bmc.2015.11.014 K562 1
27810438 10.1016/j.bmc.2016.10.020 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine