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

CHEMBL250263

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
CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250263
Phase Preclinical
Structure Type MOL
InChI Key XJAQPGLKAWWKLX-JBPGZYRBSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

386.6
MW (Da)
5.13
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H38O3
MW 386.58
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.15

Activity Summary

IC50 12 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.5 6.5 320.0 1
KB
CHEMBL398
 IC50 6.12 5.64 750.0 2
HT-29
CHEMBL384
 IC50 6.04 6.04 910.0 1
HeLa
CHEMBL399
 IC50 5.7 5.17 1990.0 2
T47D
CHEMBL614361
 IC50 5.28 5.28 5200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.23 5.23 5900.0 1
Bile acid receptor
CHEMBL2047
 IC50 4.5 4.5 31600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.38 4.38 42000.0 1
ADMET
CHEMBL612558
 IC50 4.38 4.38 41400.0 1
NCI-H69
CHEMBL614805
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 320.0 nM 6.5 Cytotoxicity against human MCF7 cells by SRB assay 15497961
KB IC50 = 750.0 nM 6.12 Cytotoxicity against human KB cells by SRB assay 15497961
HT-29 IC50 = 910.0 nM 6.04 Cytotoxicity against human HT29 cells by SRB assay 15497961
HeLa IC50 = 1990.0 nM 5.7 Cytotoxicity against human HeLa cells by SRB assay 15497961
T47D IC50 = 5200.0 nM 5.28 Cytotoxicity against human T47D cells 19788270
MDA-MB-231 IC50 = 5900.0 nM 5.23 Cytotoxicity against human MDA-MB-231 cells 19788270
KB IC50 = 7000.0 nM 5.16 Cytotoxicity against human KB cells 19788270
HeLa IC50 = 23000.0 nM 4.64 Cytotoxicity against human HeLa cells 19788270
Bile acid receptor IC50 = 31600.0 nM 4.5 Antagonist activity at human FXR expressed in monkey CV1 cells after 24 hrs by e... 17988093
ADMET IC50 = 41400.0 nM 4.38 Cytotoxicity against monkey CV1 cells after 24 hrs by MTT assay 17988093
NON-PROTEIN TARGET IC50 = 42000.0 nM 4.38 Cytotoxicity against human HuCCa1 cells 19788270
NCI-H69 IC50 = 57000.0 nM 4.24 Cytotoxicity against human adriamycin resistant H69 cells 19788270

Literature References

PubMed DOI Target Context # Activities
17988093 10.1021/np070024k Bile acid receptor 2
15497961 10.1021/np0498354 HT-29 1
19658408 10.1021/np900326a Mycobacterium intracellulare 1
19658408 10.1021/np900326a SK-OV-3 1
19788270 10.1021/np900267v NCI-H69 1
19788270 10.1021/np900267v T47D 1
19788270 10.1021/np900267v MDA-MB-231 1
19788270 10.1021/np900267v HeLa 1
19788270 10.1021/np900267v KB 1
19788270 10.1021/np900267v NON-PROTEIN TARGET 1
15497961 10.1021/np0498354 KB 1
15497961 10.1021/np0498354 HeLa 1
15497961 10.1021/np0498354 MCF7 1
15497961 10.1021/np0498354 Mycobacterium tuberculosis 1
16378375 10.1021/np0502645 Mycobacterium tuberculosis 1
12662110 10.1021/np020497l CCRF S-180 1
12662110 10.1021/np020497l KB 1
12662110 10.1021/np020497l A549 1
12662110 10.1021/np020497l HeLa 1
12662110 10.1021/np020497l L1210 1

Data from ChEMBL 36 via Core Engine