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Compound Detail

CHEMBL503608

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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]6OC[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 CHEMBL503608
Phase Preclinical
Structure Type MOL
InChI Key WRMPOQTYCHFYBR-QSNJYVBVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

588.8
MW (Da)
5.55
ALogP
6
HBA
4
HBD
116.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H56O7
MW 588.83
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 2.99

Activity Summary

IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.0 5.0 10000.0 1
DLD-1
CHEMBL614285
 IC50 4.77 4.77 17000.0 1
ADMET
CHEMBL612558
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 10000.0 nM 5.0 Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test 19200744
DLD-1 IC50 = 17000.0 nM 4.77 Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test 19200744
ADMET IC50 = 47000.0 nM 4.33 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