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Compound Detail

CHEMBL4572199

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CCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572199
Phase Preclinical
Structure Type MOL
InChI Key IFPPLDHQMXCVAD-ZETCQYMHSA-N
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
2.70
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N3O2S
MW 279.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.25

Activity Summary

Ki 3 meas. best 8.92
IC50 1 meas.
Kd 1 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Kd 9.72 9.72 0.2 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 8.92 6.61 1.2 2
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 4.13 4.13 74000.0 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 Kd = 0.19 nM 9.72 Binding affinity to human Mcl-1 assessed as dissociation constant by Surface Pla... 38597264
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 1.2 nM 8.92 Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant by Fl... 38597264
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 50000.0 nM 4.3 Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused ... 31339316
Apoptosis regulator Bcl-2 Ki = 74000.0 nM 4.13 Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-te... 31339316

Literature References

PubMed DOI Target Context # Activities
31339316 10.1021/acs.jmedchem.9b00134 Apoptosis regulator Bcl-2 2
38597264 10.1021/acs.jmedchem.3c01998 Induced myeloid leukemia cell differentiation protein Mcl-1 2
31339316 10.1021/acs.jmedchem.9b00134 Induced myeloid leukemia cell differentiation protein Mcl-1 1
31339316 10.1021/acs.jmedchem.9b00134 Bcl-2-like protein 1 1

Data from ChEMBL 36 via Core Engine