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Compound Detail

CHEMBL268134

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CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@@H]1OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268134
Phase Preclinical
Structure Type MOL
InChI Key VVIHWJCFDABQFM-XJLXVOPNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

604.9
MW (Da)
5.06
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H60O7
MW 604.87
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 3.06

Activity Summary

IC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.52 4.52 30000.0 1
ADMET
CHEMBL612558
 IC50 4.52 4.52 30000.0 1
DLD-1
CHEMBL614285
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 30000.0 nM 4.52 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs 17614290
ADMET IC50 = 30000.0 nM 4.52 Cytotoxicity against human WS1 cells assessed as cell viability after 48 hrs 17614290
DLD-1 IC50 = 40000.0 nM 4.4 Cytotoxicity against human DLD1 cells assessed as cell viability after 48 hrs 17614290

Literature References

PubMed DOI Target Context # Activities
17614290 10.1016/j.bmc.2007.06.033 A549 1
17614290 10.1016/j.bmc.2007.06.033 DLD-1 1
17614290 10.1016/j.bmc.2007.06.033 ADMET 1

Data from ChEMBL 36 via Core Engine