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Compound Detail

CHEMBL524136

ILEKUDINOL C
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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524136
Name ILEKUDINOL C
Phase Preclinical
Structure Type MOL
InChI Key PHMKDBZGQWXPAZ-NVHRJAPLSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

458.7
MW (Da)
5.97
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H50O3
MW 458.73
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.09

Activity Summary

IC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.29 5.29 5100.0 1
BV-2
CHEMBL614781
 IC50 4.59 4.59 25500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 5100.0 nM 5.29 Cytotoxicity against human A549 cells assessed as inhibition of cell growth by S... 28358502
BV-2 IC50 = 25500.0 nM 4.59 Anti-inflammatory in mouse BV2 cells assessed as inhibition of LPS-induced nitri... 28358502

Literature References

PubMed DOI Target Context # Activities
28358502 10.1021/acs.jnatprod.7b00111 BV-2 2
10425145 10.1021/np990019j Sterol O-acyltransferase 1 1
28358502 10.1021/acs.jnatprod.7b00111 A549 1
28358502 10.1021/acs.jnatprod.7b00111 SK-OV-3 1
28358502 10.1021/acs.jnatprod.7b00111 SK-MEL-2 1
28358502 10.1021/acs.jnatprod.7b00111 HCT-15 1

Data from ChEMBL 36 via Core Engine