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Compound Detail

CHEMBL3196518

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Cc1ccc(/C=N/NC(=O)c2[nH]nc3c2CCCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3196518
Phase Preclinical
Structure Type MOL
InChI Key WKKLZIQHOXPLLZ-LICLKQGHSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
2.36
ALogP
3
HBA
2
HBD
70.1
PSA (Ų)
0.67
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 C16H18N4O
MW 282.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.87

Activity Summary

EC50 4 meas. best 6.51
IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.51 6.4533 310.0 3
Unchecked
CHEMBL612545
 IC50 6.5 6.5 320.1 1
Unchecked
CHEMBL612545
 EC50 6.15 6.15 711.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 310.0 nM 6.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 320.11 nM 6.5 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 370.0 nM 6.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 382.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 711.0 nM 6.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine