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Compound Detail

CHEMBL580727

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CCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL580727
Phase Preclinical
Structure Type MOL
InChI Key UPLAQKIMKDWICQ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

330.8
MW (Da)
3.80
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.76
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 C17H15ClN2O3
MW 330.77
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.43

Activity Summary

EC50 6 meas. best 6.25
IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.25 5.4275 560.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.1 5.41 788.0 2
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 560.0 nM 6.25 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 788.0 nM 6.1 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 1000.0 nM 6.0 Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase asses... 21739938
Unchecked EC50 = 1967.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of HIV-1 His6-tagged integrase interaction to FLAG-tagged LEDGF/p75 p... 23445471
Unchecked EC50 = 7205.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 19087.0 nM 4.72 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 24857.0 nM 4.61 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
21739938 10.1021/jm2005089 Unchecked 3
20485428 10.1038/nature09099 Plasmodium falciparum 2
23445471 10.1021/jm301632e Human immunodeficiency virus type 1 integrase 2
23445471 10.1021/jm301632e Unchecked 2
21739938 10.1021/jm2005089 Polyunsaturated fatty acid lipoxygenase ALOX15B 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
23445471 10.1021/jm301632e LNCaP 1
23445471 10.1021/jm301632e Human immunodeficiency virus 1
23445471 10.1021/jm301632e MT4 1
21739938 10.1021/jm2005089 Polyunsaturated fatty acid lipoxygenase ALOX15 1
21739938 10.1021/jm2005089 Polyunsaturated fatty acid 5-lipoxygenase 1
21739938 10.1021/jm2005089 Polyunsaturated fatty acid lipoxygenase ALOX12 1
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine