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Compound Detail

CHEMBL5267387

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Cc1cc(=O)oc2cc(OC(=O)CCC(=O)O[C@@H]3O[C@@H]4C[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5267387
Phase Preclinical
Structure Type MOL
InChI Key RMGCQWSXOSLRKQ-GTZKCJQWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

540.6
MW (Da)
5.00
ALogP
9
HBA
0
HBD
110.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36O9
MW 540.61
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.68

Activity Summary

IC50 3 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.18 6.18 660.0 1
SK-MEL3
CHEMBL614920
 IC50 5.58 5.58 2600.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.87 4.87 13450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 660.0 nM 6.18 Cytotoxicity against human C3PV cells assessed as reduction in cell viability in... 37197457
SK-MEL3 IC50 = 2600.0 nM 5.58 Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... 37197457
SK-MEL-28 IC50 = 13450.0 nM 4.87 Anticancer activity against human SK-MEL-28 cells assessed as reduction in cell ... 37197457

Literature References

PubMed DOI Target Context # Activities
37197457 10.1021/acsmedchemlett.3c00019 Unchecked 2
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL3 1
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine