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Compound Detail

CHEMBL1460534

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Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1460534
Phase Preclinical
Structure Type MOL
InChI Key XFYWTKXMRZBBIT-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
2.78
ALogP
4
HBA
1
HBD
58.1
PSA (Ų)
0.95
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 C17H19FN4O
MW 314.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.57

Activity Summary

EC50 5 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.9 6.4325 125.0 4
H4
CHEMBL1075452
 EC50 5.19 5.19 6452.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 125.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 141.0 nM 6.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
Unchecked EC50 = 856.0 nM 6.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Unchecked EC50 = 1218.0 nM 5.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
H4 EC50 = 6452.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine