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Compound Detail

CHEMBL1354019

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CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1354019
Phase Preclinical
Structure Type MOL
InChI Key WPRVJSRPCSZZTM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

485.3
MW (Da)
5.17
ALogP
7
HBA
1
HBD
99.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21BrN4O4
MW 485.34
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plectin
CHEMBL1293240
 IC50 5.69 5.69 2041.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plectin IC50 = 2041.18 nM 5.69 PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1.... -

Data from ChEMBL 36 via Core Engine