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Compound Detail

CHEMBL1409606

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Cc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1409606
Phase Preclinical
Structure Type MOL
InChI Key MCYVKFXWVMREIA-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.7
MW (Da)
3.53
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClN2O3
MW 316.74
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.09

Activity Summary

EC50 5 meas. best 5.54
IC50 5 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.14 5.37 720.0 5
BJ
CHEMBL614358
 EC50 5.54 5.48 2880.0 3
Protein RecA
CHEMBL1741171
 EC50 5.34 5.34 4530.0 1
Unchecked
CHEMBL612545
 EC50 5.2 5.2 6279.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 720.0 nM 6.14 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 2710.0 nM 5.57 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 2880.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 2991.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 4199.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein RecA EC50 = 4530.0 nM 5.34 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 5220.0 nM 5.28 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 6279.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 7880.0 nM 5.1 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 17300.0 nM 4.76 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine