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Compound Detail

CHEMBL2022241

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CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2022241
Phase Preclinical
Structure Type MOL
InChI Key ALPSEMFPAVSKJO-WCGKEEAASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

516.7
MW (Da)
2.93
ALogP
7
HBA
4
HBD
132.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H44O7
MW 516.68
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.12

Activity Summary

IC50 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.41 7.41 39.0 1
MCF7
CHEMBL387
 IC50 6.14 6.14 718.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 39.0 nM 7.41 Cytotoxicity against human HT-29 cells after 3 days by sulforhodamine B assay 22239601
MCF7 IC50 = 718.0 nM 6.14 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 25756299

Literature References

PubMed DOI Target Context # Activities
25756299 10.1021/acs.jnatprod.5b00054 Heat shock protein HSP90 10
25756299 10.1021/acs.jnatprod.5b00054 MCF7 3
22239601 10.1021/np200879p HT-29 2

Data from ChEMBL 36 via Core Engine