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Compound Detail

CHEMBL1366838

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COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1366838
Phase Preclinical
Structure Type MOL
InChI Key NBHBZOXYVBCAMQ-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
3.06
ALogP
4
HBA
2
HBD
77.9
PSA (Ų)
0.68
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 C20H18ClN3O3
MW 383.84
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.36

Activity Summary

EC50 8 meas. best 6.35
IC50 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.35 6.0225 443.0 4
Protein RecA
CHEMBL1741171
 EC50 6.24 6.24 582.0 1
Unchecked
CHEMBL612545
 EC50 5.87 5.3033 1366.0 3
Unchecked
CHEMBL612545
 IC50 5.83 5.83 1492.0 1
3C-like protease
CHEMBL1293307
 IC50 5.45 5.45 3583.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 443.0 nM 6.35 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Protein RecA EC50 = 582.0 nM 6.24 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
BJ EC50 = 622.0 nM 6.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1129.0 nM 5.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1366.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 1492.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 2647.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
3C-like protease IC50 = 3583.0 nM 5.45 PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screenin... -
Unchecked EC50 = 8195.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 11109.0 nM 4.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine