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Compound Detail

CHEMBL1388599

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Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1388599
Phase Preclinical
Structure Type MOL
InChI Key AYRBYASXVNWJMF-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

491.0
MW (Da)
5.25
ALogP
6
HBA
1
HBD
77.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27ClN4O3
MW 490.99
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.77

Activity Summary

IC50 3 meas. best 6.16
EC50 1 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 5.24 700.0 3
Unchecked
CHEMBL612545
 EC50 4.93 4.93 11642.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 700.0 nM 6.16 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 11500.0 nM 4.94 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Unchecked EC50 = 11642.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 23700.0 nM 4.62 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -

Data from ChEMBL 36 via Core Engine