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Compound Detail

CHEMBL1361922

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Cc1cccc(-n2ncc3c(N(C)C4CCCCC4)ncnc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1361922
Phase Preclinical
Structure Type MOL
InChI Key PUNCPSWOZYMXMD-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.89
ALogP
5
HBA
0
HBD
46.8
PSA (Ų)
0.73
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 C19H23N5
MW 321.43
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.04

Activity Summary

IC50 2 meas. best 6.11
EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 6.11 5.64 783.2 2
HEK293
CHEMBL614818
 EC50 5.0 5.0 9926.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 783.25 nM 6.11 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 6807.0 nM 5.17 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 9926.0 nM 5.0 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine