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Compound Detail

CHEMBL500370

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500370
Phase Preclinical
Structure Type MOL
InChI Key UFFWMRKBJCVANC-SYTCHFFSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

602.9
MW (Da)
5.94
ALogP
6
HBA
4
HBD
116.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H58O7
MW 602.85
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 3.04

Activity Summary

IC50 3 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.58 5.58 2600.0 1
DLD-1
CHEMBL614285
 IC50 5.41 5.41 3900.0 1
ADMET
CHEMBL612558
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2600.0 nM 5.58 Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test 19200744
DLD-1 IC50 = 3900.0 nM 5.41 Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test 19200744
ADMET IC50 = 31000.0 nM 4.51 Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test 19200744

Literature References

PubMed DOI Target Context # Activities
19200744 10.1016/j.bmc.2009.01.022 ADMET 3
19200744 10.1016/j.bmc.2009.01.022 A549 2
19200744 10.1016/j.bmc.2009.01.022 DLD-1 2

Data from ChEMBL 36 via Core Engine