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Compound Detail

CHEMBL5584098

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C[C@@H]([C@H](O)/C=C/C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5584098
Phase Preclinical
Structure Type MOL
InChI Key KMVPTTDRAOZZBU-PXEFOSHASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.7
MW (Da)
6.48
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H48O3
MW 456.71
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.50

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.05 5.05 9000.0 1
Unchecked
CHEMBL612545
 IC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 9000.0 nM 5.05 Antiproliferative activity against human KB cells assessed as reduction in cell ... 38970504
Unchecked IC50 = 9500.0 nM 5.02 Antiproliferative activity against human KB-VIN cells over expressing p-gp asses... 38970504

Literature References

PubMed DOI Target Context # Activities
38970504 10.1021/acs.jnatprod.4c00313 A549 1
38970504 10.1021/acs.jnatprod.4c00313 MDA-MB-231 1
38970504 10.1021/acs.jnatprod.4c00313 MCF7 1
38970504 10.1021/acs.jnatprod.4c00313 KB 1
38970504 10.1021/acs.jnatprod.4c00313 Unchecked 1

Data from ChEMBL 36 via Core Engine