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Compound Detail

CHEMBL3343020

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COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343020
Phase Preclinical
Structure Type MOL
InChI Key LJHOYEXLNJWJDE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.88
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O5
MW 284.27
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.88

Activity Summary

IC50 1 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-1
CHEMBL614916
 IC50 4.49 4.49 32600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-1 IC50 = 32600.0 nM 4.49 Cytotoxicity against human SK-MEL-1 cells assessed as reduction in cell viabilit... 29032930

Literature References

PubMed DOI Target Context # Activities
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
29032930 10.1016/j.bmc.2017.09.043 SK-MEL-1 1
25262941 10.1016/j.bmc.2014.08.038 Neuromedin-U receptor 2 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 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

Data from ChEMBL 36 via Core Engine