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Compound Detail

CHEMBL1377188

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O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1377188
Phase Preclinical
Structure Type MOL
InChI Key YGMIXZNMRQVZOE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
3.65
ALogP
7
HBA
1
HBD
107.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16ClN3O5
MW 473.87
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.34

Activity Summary

EC50 4 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.21 5.9133 609.0 3
H4
CHEMBL1075452
 EC50 4.39 4.39 40409.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 609.0 nM 6.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 1187.0 nM 5.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
Unchecked EC50 = 2516.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
H4 EC50 = 40409.0 nM 4.39 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine