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Compound Detail

CHEMBL1276293

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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)CCC(=O)O)C=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276293
Phase Preclinical
Structure Type MOL
InChI Key SJWLANHCKOJFTD-PVRRWSKNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

602.8
MW (Da)
7.19
ALogP
6
HBA
2
HBD
127.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H54O8
MW 602.81
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 1.82

Activity Summary

IC50 2 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAMA-84
CHEMBL2366090
 IC50 5.12 5.12 7500.0 1
HT-29
CHEMBL384
 IC50 4.75 4.75 17600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAMA-84 IC50 = 7500.0 nM 5.12 Cytotoxicity against human LAMA-84 cells after 48 hrs by Alamar blue assay 20931970
HT-29 IC50 = 17600.0 nM 4.75 Cytotoxicity against human HT-29 cells after 48 hrs by Alamar blue assay 20931970

Literature References

PubMed DOI Target Context # Activities
20931970 10.1021/jm1007769 HT-29 1
20931970 10.1021/jm1007769 LAMA-84 1
20931970 10.1021/jm1007769 No relevant target 1

Data from ChEMBL 36 via Core Engine