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Compound Detail

CHEMBL4744816

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C/C(=C\[C@H]1C[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](Cc7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)C(O)O1)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744816
Phase Preclinical
Structure Type MOL
InChI Key DKIXYALQORKPPR-GDUIMUNGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

602.9
MW (Da)
6.77
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H54O5
MW 602.86
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.85

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.6 5.6 2500.0 1
WM 266-4
CHEMBL4296510
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2500.0 nM 5.6 Cytotoxicity against human HCT116 cells incubated for 72 hrs by ATPlite assay 33289552
WM 266-4 IC50 = 27000.0 nM 4.57 Cytotoxicity against human WM 266-4 cells incubated for 72 hrs by ATPlite assay 33289552

Literature References

PubMed DOI Target Context # Activities
33289552 10.1021/acs.jmedchem.0c01449 HCT-116 1
33289552 10.1021/acs.jmedchem.0c01449 WM 266-4 1

Data from ChEMBL 36 via Core Engine