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Compound Detail

CHEMBL1277284

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

Basic Information

ChEMBL ID CHEMBL1277284
Phase Preclinical
Structure Type MOL
InChI Key HUTIPXVCGHWMMK-SXYRFLAXSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
5.78
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.58
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 C27H44O3
MW 416.65
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.38

Activity Summary

IC50 10 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAMA-84
CHEMBL2366090
 IC50 5.33 5.33 4700.0 1
HT-29
CHEMBL384
 IC50 5.16 5.005 6900.0 2
MCF7
CHEMBL387
 IC50 4.92 4.92 12000.0 1
A549
CHEMBL392
 IC50 4.88 4.88 13200.0 1
ADMET
CHEMBL612558
 IC50 4.88 4.85 13100.0 2
PC-3
CHEMBL390
 IC50 4.86 4.86 13700.0 1
HepG2
CHEMBL395
 IC50 4.8 4.8 15900.0 1
BJ
CHEMBL614358
 IC50 4.8 4.8 15800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAMA-84 IC50 = 4700.0 nM 5.33 Cytotoxicity against human LAMA-84 cells after 48 hrs by Alamar blue assay 20931970
HT-29 IC50 = 6900.0 nM 5.16 Cytotoxicity against human HT-29 cells after 96 hrs by Alamar blue assay 20931970
MCF7 IC50 = 12000.0 nM 4.92 Cytotoxicity against human MCF7 cells after 48 hrs by Alamar blue assay 20931970
A549 IC50 = 13200.0 nM 4.88 Cytotoxicity against human A549 cells after 48 hrs by Alamar blue assay 20931970
ADMET IC50 = 13100.0 nM 4.88 Cytotoxicity against HMEC1 cells after 48 hrs by Alamar blue assay 20931970
PC-3 IC50 = 13700.0 nM 4.86 Cytotoxicity against human PC3 cells after 48 hrs by Alamar blue assay 20931970
HT-29 IC50 = 14200.0 nM 4.85 Cytotoxicity against human HT-29 cells after 48 hrs by Alamar blue assay 20931970
ADMET IC50 = 15100.0 nM 4.82 Cytotoxicity against human ARPE19 cells after 48 hrs by Alamar blue assay 20931970
HepG2 IC50 = 15900.0 nM 4.8 Cytotoxicity against human HepG2 cells after 48 hrs by Alamar blue assay 20931970
BJ IC50 = 15800.0 nM 4.8 Cytotoxicity against human BJ cells after 48 hrs by Alamar blue assay 20931970

Literature References

PubMed DOI Target Context # Activities
20931970 10.1021/jm1007769 No relevant target 3
20931970 10.1021/jm1007769 HT-29 2
20931970 10.1021/jm1007769 ADMET 2
20931970 10.1021/jm1007769 LAMA-84 1
20931970 10.1021/jm1007769 A549 1
20931970 10.1021/jm1007769 PC-3 1
20931970 10.1021/jm1007769 HepG2 1
20931970 10.1021/jm1007769 MCF7 1
20931970 10.1021/jm1007769 BJ 1
20931970 10.1021/jm1007769 Unchecked 1

Data from ChEMBL 36 via Core Engine