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Compound Detail

CHEMBL1538446

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O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCC2(CC1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1538446
Phase Preclinical
Structure Type MOL
InChI Key KLARLECYBZJKAD-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.04
ALogP
6
HBA
0
HBD
69.0
PSA (Ų)
0.48
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 C26H24N4O3
MW 440.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.46

Activity Summary

EC50 3 meas. best 4.89
IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1
Unchecked
CHEMBL612545
 EC50 4.89 4.755 12935.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3600.0 nM 5.44 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -
Unchecked EC50 = 12935.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 24175.0 nM 4.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine