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Compound Detail

CHEMBL1582760

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CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1582760
Phase Preclinical
Structure Type MOL
InChI Key WDOIQXLSUHZAMD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.15
ALogP
5
HBA
1
HBD
75.2
PSA (Ų)
0.94
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 C19H20N4O
MW 320.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.53

Activity Summary

EC50 4 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.47 6.4333 341.0 3
Unchecked
CHEMBL612545
 EC50 6.46 6.46 347.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 341.0 nM 6.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 347.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 368.0 nM 6.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 396.0 nM 6.4 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine