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Compound Detail

CHEMBL4522193

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CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522193
Phase Preclinical
Structure Type MOL
InChI Key QNFWYMWAXZJAME-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

553.8
MW (Da)
5.50
ALogP
5
HBA
2
HBD
90.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N3O4S2
MW 553.75
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.50

Activity Summary

Ki 4 meas. best 7.14
Kd 2 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 7.14 7.14 73.0 1
Bcl-2-related protein A1
CHEMBL6044
 Ki 7.08 7.08 84.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Kd 6.31 6.31 490.0 1
Bcl-2-related protein A1
CHEMBL6044
 Kd 6.04 6.04 920.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.92 5.92 1200.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 5.46 5.46 3500.0 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 = 73.0 nM 7.14 Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Ro... 31971799
Bcl-2-related protein A1 Ki = 84.0 nM 7.08 Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed ... 31971799
Induced myeloid leukemia cell differentiation protein Mcl-1 Kd = 490.0 nM 6.31 Binding affinity to immobilized biotin-labeled and N-terminal His6-tagged human ... 31971799
Bcl-2-related protein A1 Kd = 920.0 nM 6.04 Binding affinity to immobilized biotin-labeled and N-terminal His6-tagged human ... 31971799
Apoptosis regulator Bcl-2 Ki = 1200.0 nM 5.92 Inhibition of N-terminal His6-tagged human Bcl-2 isoform 2 (1 to 34 residues and... 31971799
Bcl-2-like protein 1 Ki = 3500.0 nM 5.46 Inhibition of N-terminal His6-tagged human Bcl-xL (with internal deletion of 45 ... 31971799

Literature References

PubMed DOI Target Context # Activities
31971799 10.1021/acs.jmedchem.9b01442 Induced myeloid leukemia cell differentiation protein Mcl-1 8
31971799 10.1021/acs.jmedchem.9b01442 Bcl-2-related protein A1 6
31971799 10.1021/acs.jmedchem.9b01442 Unchecked 4
31971799 10.1021/acs.jmedchem.9b01442 Apoptosis regulator Bcl-2 3
31971799 10.1021/acs.jmedchem.9b01442 Bcl-2-like protein 1 3

Data from ChEMBL 36 via Core Engine