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Compound Detail

CHEMBL1383700

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O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1C[C@H]2C[C@H]3C[C@@H](C2)C[C@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1383700
Phase Preclinical
Structure Type MOL
InChI Key CDVWIDRJWYHNOE-NAMSHAPFSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
4.70
ALogP
4
HBA
0
HBD
55.6
PSA (Ų)
0.74
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 C21H22ClFN2O3
MW 404.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.93

Activity Summary

EC50 3 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.04 5.31 917.0 2
H4
CHEMBL1075452
 EC50 4.32 4.32 47643.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 917.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
Unchecked EC50 = 26226.0 nM 4.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
H4 EC50 = 47643.0 nM 4.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine