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Compound Detail

CHEMBL3900210

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CCCCCCNC(=O)n1cc(Br)c(=O)n(C(=O)OCC(C)C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3900210
Phase Preclinical
Structure Type MOL
InChI Key UJUANOITAKSBGN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
2.55
ALogP
7
HBA
1
HBD
99.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24BrN3O5
MW 418.29
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acid ceramidase
CHEMBL5463
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acid ceramidase IC50 = 14.0 nM 7.85 Acid Ceramidase Activity Assay: A hAC protein preparation (10 μg) was preincubat... -

Data from ChEMBL 36 via Core Engine