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Compound Detail

CHEMBL5288167

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C[C@H]1[C@H](OC(=O)CCC(=O)Oc2cc3ccc(=O)oc3cc2O)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5288167
Phase Preclinical
Structure Type MOL
InChI Key RRPXMRODMIECML-HHYJSZIRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
4.39
ALogP
10
HBA
1
HBD
130.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34O10
MW 542.58
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 2.13

Activity Summary

IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL3
CHEMBL614920
 IC50 5.72 5.72 1900.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.01 4.01 97910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL3 IC50 = 1900.0 nM 5.72 Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... 37197457
SK-MEL-28 IC50 = 97910.0 nM 4.01 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