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Compound Detail

CHEMBL1490169

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Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1490169
Phase Preclinical
Structure Type MOL
InChI Key FNESYDFRCQEEKA-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.79
ALogP
5
HBA
1
HBD
90.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13N5
MW 323.36
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.25

Activity Summary

IC50 3 meas. best 5.22
EC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 5.68 5.68 2110.0 1
HEK293
CHEMBL614818
 IC50 5.22 5.13 6058.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 2110.0 nM 5.68 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 6058.5 nM 5.22 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 6225.0 nM 5.21 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 10967.62 nM 4.96 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -

Data from ChEMBL 36 via Core Engine