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Compound Detail

CHEMBL1375247

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COc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3[nH]2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1375247
Phase Preclinical
Structure Type MOL
InChI Key FUAJVYAMQGQUJP-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.33
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5O3
MW 377.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.88

Activity Summary

IC50 4 meas. best 5.12
EC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.6 5.6 2506.0 1
H9c2
CHEMBL614576
 IC50 5.12 5.12 7520.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.8867 10900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2506.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
H9c2 IC50 = 7520.0 nM 5.12 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 10900.0 nM 4.96 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 12290.0 nM 4.91 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 16100.0 nM 4.79 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine