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Compound Detail

CHEMBL1734820

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COC(=O)COc1c(Cl)cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1734820
Phase Preclinical
Structure Type MOL
InChI Key IUKVXOJSVKRJDB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
2.55
ALogP
8
HBA
4
HBD
142.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN4O6
MW 436.85
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

EC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.8 6.8 158.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 158.0 nM 6.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -

Data from ChEMBL 36 via Core Engine