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Compound Detail

CHEMBL365434

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CC(C)(C)NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365434
Phase Preclinical
Structure Type MOL
InChI Key NXMMGKCWIKUXOJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.71
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O5
MW 366.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

Kd 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein S100-B
CHEMBL4300
 Kd 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein S100-B Kd = 8100.0 nM 5.09 Binding to holo-S100B protein 15456252

Literature References

PubMed DOI Target Context # Activities
15456252 10.1021/jm0497038 Protein S100-B 1
15456252 10.1021/jm0497038 NON-PROTEIN TARGET 1
24630693 10.1016/j.bmc.2014.02.049 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine