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Compound Detail

CHEMBL496805

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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496805
Phase Preclinical
Structure Type MOL
InChI Key JMBQPTZPRPQDNP-NBYKRXDLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.7
MW (Da)
5.57
ALogP
3
HBA
2
HBD
53.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H46O3
MW 418.66
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.69

Activity Summary

IC50 3 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAMA-84
CHEMBL2366090
 IC50 5.1 5.1 8000.0 1
HT-29
CHEMBL384
 IC50 4.75 4.75 17700.0 1
BJ
CHEMBL614358
 IC50 4.69 4.69 20400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAMA-84 IC50 = 8000.0 nM 5.1 Cytotoxicity against human LAMA-84 cells after 48 hrs by Alamar Blue assay 19473028
HT-29 IC50 = 17700.0 nM 4.75 Cytotoxicity against human HT-29 cells after 48 hrs by Alamar Blue assay 19473028
BJ IC50 = 20400.0 nM 4.69 Cytotoxicity against human BJ 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
19473028 10.1021/jm9003973 BJ 1

Data from ChEMBL 36 via Core Engine