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Compound Detail

CHEMBL1399388

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COc1cc(OC)cc(C(=O)c2c(C)c(C#N)c3ccccn23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1399388
Phase Preclinical
Structure Type MOL
InChI Key SIEKTWDEQRHVBN-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.37
ALogP
5
HBA
0
HBD
63.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O3
MW 320.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.04

Activity Summary

EC50 6 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.11 5.8467 769.0 3
Unchecked
CHEMBL612545
 EC50 5.83 5.41 1489.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 769.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 1458.0 nM 5.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1489.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2541.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2605.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 15037.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine