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

CHEMBL364622

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
COc1ccc(OC)c(C(=O)O[C@H]2C3[C@](C)(C(=O)[C@H](OC(=O)CCSSC)C4=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)C4(C)C)C(O)C[C@H]2OC[C@@]32OC(C)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364622
Phase Preclinical
Structure Type MOL
InChI Key PQNIQMKEJLHFNU-JGBQFYFCSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

980.2
MW (Da)
4.82
ALogP
19
HBA
4
HBD
249.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H65NO17S2
MW 980.16
Aromatic Rings 1
Heavy Atoms 67
NP-Likeness 1.82

Activity Summary

IC50 8 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 10.3 9.85 0.1 2
A549
CHEMBL392
 IC50 10.05 10.05 0.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.28 9.235 0.5 2
Breast carcinoma cell
CHEMBL614026
 IC50 9.0 9.0 1.0 1
MDR
CHEMBL614125
 IC50 8.4 8.4 4.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.05 nM 10.3 In vitro inhibitory concentration that inhibits 50% of the growth of MCF-7 human... 15369381
A549 IC50 = 0.09 nM 10.05 In vitro inhibitory concentration that inhibits 50% of the growth of A549 non sm... 15369381
MCF7 IC50 = 0.4 nM 9.4 Inhibitory concentration that inhibits 50% of the growth of MCF-7 human breast c... 15369381
NON-PROTEIN TARGET IC50 = 0.53 nM 9.28 Inhibitory concentration that inhibits 50% of the growth of Namalwa Burkitts lym... 15369381
NON-PROTEIN TARGET IC50 = 0.65 nM 9.19 Inhibitory concentration that inhibits 50% of the growth of Namalwa MDR Burkitts... 15369381
Breast carcinoma cell IC50 = 1.0 nM 9.0 Inhibitory concentration that inhibits 50% of the growth of LCC6/P9 human breast... 15369381
MDR IC50 = 4.0 nM 8.4 Inhibitory concentration that inhibits 50% of the growth of LGM MDR human breast... 15369381
NCI/ADR-RES IC50 = 15.0 nM 7.82 Inhibitory concentration that inhibits 50% of the growth of NCI ADR RES human br... 15369381

Literature References

PubMed DOI Target Context # Activities
15369381 10.1021/jm049705s Panel breast (Carcinoma cell lines) 3
15369381 10.1021/jm049705s No relevant target 3
15369381 10.1021/jm049705s NON-PROTEIN TARGET 2
15369381 10.1021/jm049705s MCF7 2
15369381 10.1021/jm049705s A549 1
15369381 10.1021/jm049705s NCI/ADR-RES 1
15369381 10.1021/jm049705s Breast carcinoma cell 1
15369381 10.1021/jm049705s MDR 1

Data from ChEMBL 36 via Core Engine