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Compound Detail

CHEMBL1277103

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

Basic Information

ChEMBL ID CHEMBL1277103
Phase Preclinical
Structure Type MOL
InChI Key KTBIQBOAWCFCKL-WOJMBDDJSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

520.8
MW (Da)
5.97
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H52O6
MW 520.75
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.29

Activity Summary

IC50 9 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAMA-84
CHEMBL2366090
 IC50 5.15 5.15 7100.0 1
HT-29
CHEMBL384
 IC50 4.74 4.74 18300.0 1
HepG2
CHEMBL395
 IC50 4.73 4.73 18700.0 1
A549
CHEMBL392
 IC50 4.69 4.69 20300.0 1
ADMET
CHEMBL612558
 IC50 4.68 4.64 20700.0 2
MCF7
CHEMBL387
 IC50 4.67 4.67 21300.0 1
PC-3
CHEMBL390
 IC50 4.65 4.65 22400.0 1
BJ
CHEMBL614358
 IC50 4.58 4.58 26200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAMA-84 IC50 = 7100.0 nM 5.15 Cytotoxicity against human LAMA-84 cells after 48 hrs by Alamar blue assay 20931970
HT-29 IC50 = 18300.0 nM 4.74 Cytotoxicity against human HT-29 cells after 48 hrs by Alamar blue assay 20931970
HepG2 IC50 = 18700.0 nM 4.73 Cytotoxicity against human HepG2 cells after 48 hrs by Alamar blue assay 20931970
A549 IC50 = 20300.0 nM 4.69 Cytotoxicity against human A549 cells after 48 hrs by Alamar blue assay 20931970
ADMET IC50 = 20700.0 nM 4.68 Cytotoxicity against HMEC1 cells after 48 hrs by Alamar blue assay 20931970
MCF7 IC50 = 21300.0 nM 4.67 Cytotoxicity against human MCF7 cells after 48 hrs by Alamar blue assay 20931970
PC-3 IC50 = 22400.0 nM 4.65 Cytotoxicity against human PC3 cells after 48 hrs by Alamar blue assay 20931970
ADMET IC50 = 24900.0 nM 4.6 Cytotoxicity against human ARPE19 cells after 48 hrs by Alamar blue assay 20931970
BJ IC50 = 26200.0 nM 4.58 Cytotoxicity against human BJ cells after 48 hrs by Alamar blue assay 20931970

Literature References

PubMed DOI Target Context # Activities
20931970 10.1021/jm1007769 ADMET 2
20931970 10.1021/jm1007769 HT-29 1
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
20931970 10.1021/jm1007769 No relevant target 1

Data from ChEMBL 36 via Core Engine