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Compound Detail

CHEMBL1594475

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COc1cccc(C(NC(C)=O)c2ccc3cccnc3c2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1594475
Phase Preclinical
Structure Type MOL
InChI Key XNISVWUYQDHGJO-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.17
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.77
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 C19H18N2O3
MW 322.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

EC50 6 meas. best 5.97
IC50 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.97 5.668 1071.0 5
Unchecked
CHEMBL612545
 IC50 5.83 5.765 1484.0 2
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.76 5.76 1727.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1074.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 1071.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1382.0 nM 5.86 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 1484.0 nM 5.83 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
ATP-dependent molecular chaperone HSP82 EC50 = 1727.0 nM 5.76 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of HIV-1 His6-tagged integrase interaction to FLAG-tagged LEDGF/p75 p... 23445471
Unchecked EC50 = 3876.0 nM 5.41 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 7466.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -

Literature References

PubMed DOI Target Context # Activities
23445471 10.1021/jm301632e Unchecked 2
23445471 10.1021/jm301632e Human immunodeficiency virus type 1 integrase 2
23445471 10.1021/jm301632e MT4 1
23445471 10.1021/jm301632e Human immunodeficiency virus 1
23445471 10.1021/jm301632e LNCaP 1
24387280 10.1021/jm4012164 Botulinum neurotoxin type A 1

Data from ChEMBL 36 via Core Engine