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Compound Detail

CHEMBL434915

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Cc1c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434915
Phase Preclinical
Structure Type MOL
InChI Key LQLRMVRJDVQLGH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.09
ALogP
7
HBA
3
HBD
139.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O6S
MW 458.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

Kd 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein S100-B
CHEMBL4300
 Kd 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein S100-B Kd = 4500.0 nM 5.35 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