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Compound Detail

CHEMBL1586733

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CCOc1ncccc1C(=O)N1CCN(c2cccc(C)c2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1586733
Phase Preclinical
Structure Type MOL
InChI Key OTCHJOBVLGVOGD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.06
ALogP
4
HBA
0
HBD
45.7
PSA (Ų)
0.86
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 C20H25N3O2
MW 339.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.88

Activity Summary

EC50 4 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.46 5.72 349.0 3
Unchecked
CHEMBL612545
 EC50 6.34 6.34 458.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 349.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 458.0 nM 6.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 541.0 nM 6.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 37345.0 nM 4.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine