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Compound Detail

CHEMBL3197024

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O=C(N/N=C/c1ccc(O)c2ncccc12)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3197024
Phase Preclinical
Structure Type MOL
InChI Key GKUPVDUJJGVFGI-KEBDBYFISA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
3.47
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12BrN3O2
MW 370.21
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.44

Activity Summary

EC50 6 meas. best 6.14
IC50 5 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.14 5.7267 729.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.92 5.16 1196.0 3
Unchecked
CHEMBL612545
 IC50 5.78 5.2067 1670.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.28 5.28 5200.0 1
No relevant target
CHEMBL2362975
 IC50 4.0 4.0 98912.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 729.0 nM 6.14 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 1196.0 nM 5.92 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1657.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 1680.0 nM 5.78 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Unchecked IC50 = 1670.0 nM 5.78 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Bromodomain-containing protein 4 IC50 = 5200.0 nM 5.28 Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG... 30529546
Unchecked EC50 = 5443.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 12308.0 nM 4.91 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
ATP-dependent molecular chaperone HSP82 EC50 = 22233.0 nM 4.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 86239.0 nM 4.06 PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... -
No relevant target IC50 = 98912.0 nM 4.0 PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... -

Literature References

PubMed DOI Target Context # Activities
30529546 10.1016/j.ejmech.2018.11.018 Bromodomain-containing protein 4 3

Data from ChEMBL 36 via Core Engine