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Compound Detail

CHEMBL2403795

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O=c1c(O)c(-c2cccc(Br)c2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403795
Phase Preclinical
Structure Type MOL
InChI Key FTMVUENCCJQCAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

317.1
MW (Da)
3.93
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.74
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 C15H9BrO3
MW 317.14
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 7500.0 nM 5.12 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 23771043

Literature References

PubMed DOI Target Context # Activities
23771043 10.1016/j.ejmech.2013.04.064 HCT-116 3
25262941 10.1016/j.bmc.2014.08.038 Melanocyte-stimulating hormone receptor 2
25262941 10.1016/j.bmc.2014.08.038 Adrenocorticotropic hormone receptor 2
25262941 10.1016/j.bmc.2014.08.038 Melanocortin receptor 3 2
25262941 10.1016/j.bmc.2014.08.038 Melanocortin receptor 4 2
25262941 10.1016/j.bmc.2014.08.038 Melanin-concentrating hormone receptor 1 1
25262941 10.1016/j.bmc.2014.08.038 Glucagon receptor 1
25262941 10.1016/j.bmc.2014.08.038 Neuropeptide Y receptor type 5 1
25262941 10.1016/j.bmc.2014.08.038 C5a anaphylatoxin chemotactic receptor 1 1
25262941 10.1016/j.bmc.2014.08.038 Parathyroid hormone/parathyroid hormone-related peptide receptor 1
25262941 10.1016/j.bmc.2014.08.038 Adenosine receptor A3 1
25262941 10.1016/j.bmc.2014.08.038 Adenosine receptor A2a 1
25262941 10.1016/j.bmc.2014.08.038 Adenosine receptor A1 1
25262941 10.1016/j.bmc.2014.08.038 D(1B) dopamine receptor 1
25262941 10.1016/j.bmc.2014.08.038 D(1A) dopamine receptor 1
25262941 10.1016/j.bmc.2014.08.038 Muscarinic acetylcholine receptor M1 1
25262941 10.1016/j.bmc.2014.08.038 Orexin receptor type 2 1
25262941 10.1016/j.bmc.2014.08.038 5-hydroxytryptamine receptor 2C 1
25262941 10.1016/j.bmc.2014.08.038 Neuromedin-U receptor 1 1
25262941 10.1016/j.bmc.2014.08.038 Melanocortin receptor 5 1

Data from ChEMBL 36 via Core Engine