Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL487010

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487010
Phase Preclinical
Structure Type MOL
InChI Key KFBOWCWETFAORP-UZFRMNHZSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

516.7
MW (Da)
6.58
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H48O6
MW 516.72
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.74

Activity Summary

IC50 5 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.2 4.2 63000.0 1
K562
CHEMBL385
 IC50 4.12 4.115 75000.0 2
HT-29
CHEMBL384
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 63000.0 nM 4.2 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 15270560
K562 IC50 = 75000.0 nM 4.12 Cytotoxicity against paclitaxel-resistant human K562 cells after 72 hrs by MTT a... 15270560
K562 IC50 = 77000.0 nM 4.11 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 15270560
HT-29 IC50 = 88000.0 nM 4.06 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 15270560

Literature References

PubMed DOI Target Context # Activities
15270560 10.1021/np049938m K562 2
15270560 10.1021/np049938m HT-29 1
15270560 10.1021/np049938m CCRF-CEM 1
15270560 10.1021/np049938m PC-3 1

Data from ChEMBL 36 via Core Engine