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Compound Detail

CHEMBL272006

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

Basic Information

ChEMBL ID CHEMBL272006
Phase Preclinical
Structure Type MOL
InChI Key VEJWQQOOYBOGGJ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

272.7
MW (Da)
3.82
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.73
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 C15H9ClO3
MW 272.69
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.18

Activity Summary

EC50 1 meas. best 5.17
IC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 5.17 5.17 6760.8 1
HCT-116
CHEMBL394
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 6760.83 nM 5.17 Vascular activity in KPSS precontracted Sprague-Dawley rat thoracic aorta assess... 18307286
HCT-116 IC50 = 8100.0 nM 5.09 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 23771043

Literature References

PubMed DOI Target Context # Activities
18307286 10.1021/jm070352h Aorta 5
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 Glucagon receptor 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 Melanin-concentrating hormone receptor 1 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