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

CHEMBL362146

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
COc1cccc(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362146
Phase Preclinical
Structure Type MOL
InChI Key NGFBCBPGTFZFPQ-CEMBKFKISA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

858.0
MW (Da)
3.43
ALogP
16
HBA
4
HBD
239.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H59NO16
MW 857.95
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 1.98

Activity Summary

IC50 10 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 10.7 9.6333 0.0 3
A549
CHEMBL392
 IC50 10.4 10.4 0.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.22 8.81 0.6 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.02 nM 10.7 Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell ... 15225730
A549 IC50 = 0.04 nM 10.4 Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell ... 15225730
NON-PROTEIN TARGET IC50 = 0.6 nM 9.22 Cytotoxicity against Pgp deficient human LCC6 cells after 72 hrs by sulforhodami... 18465846
NON-PROTEIN TARGET IC50 = 0.6 nM 9.22 Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ... 19239240
MCF7 IC50 = 0.8 nM 9.1 Cytotoxicity against Pgp deficient human MCF7 cells after 72 hrs by sulforhodami... 18465846
MCF7 IC50 = 0.8 nM 9.1 Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... 19239240
NON-PROTEIN TARGET IC50 = 2.3 nM 8.64 Cytotoxicity against multidrug resistant Pgp expressing human NCI/ADR cells afte... 18465846
NON-PROTEIN TARGET IC50 = 2.3 nM 8.64 Cytotoxicity against multidrug-resistant human NCI/ADR cells after 72 hrs 19239240
NON-PROTEIN TARGET IC50 = 2.7 nM 8.57 Cytotoxicity against multidrug resistant Pgp expressing human LCC6 cells after 7... 18465846
NON-PROTEIN TARGET IC50 = 2.7 nM 8.57 Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs 19239240

Literature References

PubMed DOI Target Context # Activities
18465846 10.1021/jm800086e NON-PROTEIN TARGET 3
19239240 10.1021/np8006556 NON-PROTEIN TARGET 3
18465846 10.1021/jm800086e MCF7 2
19239240 10.1021/np8006556 MCF7 2
15225730 10.1016/j.bmcl.2004.05.027 A549 1
15225730 10.1016/j.bmcl.2004.05.027 MCF7 1
18465846 10.1021/jm800086e C6 1
19239240 10.1021/np8006556 Unchecked 1

Data from ChEMBL 36 via Core Engine