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Compound Detail

CHEMBL501171

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CC(=O)O[C@H]1[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@H]3O[C@@]312
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501171
Phase Preclinical
Structure Type MOL
InChI Key IKSPLBYLKWYPPB-DYIJDNIISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.7
MW (Da)
6.14
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H48O4
MW 460.70
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.65

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAMA-84
CHEMBL2366090
 IC50 5.09 5.09 8100.0 1
HT-29
CHEMBL384
 IC50 4.8 4.8 15900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAMA-84 IC50 = 8100.0 nM 5.09 Cytotoxicity against human LAMA-84 cells after 48 hrs by Alamar Blue assay 19473028
HT-29 IC50 = 15900.0 nM 4.8 Cytotoxicity against human HT-29 cells after 48 hrs by Alamar Blue assay 19473028

Literature References

PubMed DOI Target Context # Activities
19473028 10.1021/jm9003973 LAMA-84 1
19473028 10.1021/jm9003973 HT-29 1

Data from ChEMBL 36 via Core Engine