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Compound Detail

CHEMBL602363

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Oc1nc(-c2ccccn2)nc(C(F)(F)F)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602363
Phase Preclinical
Structure Type MOL
InChI Key JUCVUSOJYXQXFD-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

320.1
MW (Da)
3.03
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.88
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H5BrF3N3O
MW 320.07
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.46

Activity Summary

EC50 7 meas. best 6.31
IC50 4 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.31 6.31 490.0 1
Unchecked
CHEMBL612545
 IC50 6.31 4.7325 487.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.3 5.635 495.0 2
Unchecked
CHEMBL612545
 EC50 6.22 5.4625 596.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 490.0 nM 6.31 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked IC50 = 487.0 nM 6.31 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
ATP-dependent molecular chaperone HSP82 EC50 = 495.0 nM 6.3 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 596.0 nM 6.22 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 1863.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
ATP-dependent molecular chaperone HSP82 EC50 = 10710.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 10932.0 nM 4.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 11530.0 nM 4.94 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 51320.0 nM 4.29 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 66654.0 nM 4.18 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 70220.0 nM 4.15 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Literature References

PubMed DOI Target Context # Activities
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
- 10.6019/CHEMBL2095176 Mycobacterium tuberculosis variant bovis BCG 1

Data from ChEMBL 36 via Core Engine