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Compound Detail

CHEMBL4851932

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CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4851932
Phase Preclinical
Structure Type MOL
InChI Key FNOCRBNVDOREFL-UHFFFAOYSA-N
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
4.05
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.59
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 C21H21NO5
MW 367.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.08

Activity Summary

IC50 2 meas. best 4.19
Kd 2 meas. best 4.76
Ki 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Microtubule-associated proteins 1A/1B light chain 3A
CHEMBL4879518
 Ki 4.88 4.88 13300.0 1
Microtubule-associated proteins 1A/1B light chain 3B
CHEMBL4879514
 Ki 4.8 4.8 15700.0 1
Microtubule-associated proteins 1A/1B light chain 3A
CHEMBL4879518
 Kd 4.76 4.76 17200.0 1
Microtubule-associated proteins 1A/1B light chain 3B
CHEMBL4879514
 Kd 4.59 4.59 25800.0 1
Microtubule-associated proteins 1A/1B light chain 3A
CHEMBL4879518
 IC50 4.19 4.19 64800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Microtubule-associated proteins 1A/1B light chain 3A Ki = 13300.0 nM 4.88 Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by ti... 33769048
Microtubule-associated proteins 1A/1B light chain 3B Ki = 15700.0 nM 4.8 Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by ti... 33769048
Microtubule-associated proteins 1A/1B light chain 3A Kd = 17200.0 nM 4.76 Binding affinity to human LC3A expressed in Escherichia coli BL21-(DE3) by isoth... 33769048
Microtubule-associated proteins 1A/1B light chain 3B Kd = 25800.0 nM 4.59 Binding affinity to human LC3B expressed in Escherichia coli BL21-(DE3) by isoth... 33769048
Microtubule-associated proteins 1A/1B light chain 3A IC50 = 64800.0 nM 4.19 Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by ti... 33769048

Literature References

PubMed DOI Target Context # Activities
33769048 10.1021/acs.jmedchem.0c01564 Microtubule-associated proteins 1A/1B light chain 3B 4
33769048 10.1021/acs.jmedchem.0c01564 Microtubule-associated proteins 1A/1B light chain 3A 4

Data from ChEMBL 36 via Core Engine