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Compound Detail

CHEMBL433958

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CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](Oc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433958
Phase Preclinical
Structure Type MOL
InChI Key FKMAVCLRVAKULT-OAXWQEHBSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

825.9
MW (Da)
3.96
ALogP
13
HBA
4
HBD
204.2
PSA (Ų)
0.13
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 C46H51NO13
MW 825.91
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness 1.81

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.0 8.885 1.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.82 8.81 1.5 2
Breast carcinoma cell
CHEMBL614026
 IC50 8.66 8.66 2.2 1
A549
CHEMBL392
 IC50 8.52 8.52 3.0 1
MDR
CHEMBL614125
 IC50 6.96 6.96 110.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1.0 nM 9.0 Inhibitory concentration that inhibits 50% of the growth of MCF-7 human breast c... 15369381
NON-PROTEIN TARGET IC50 = 1.5 nM 8.82 Inhibitory concentration that inhibits 50% of the growth of Namalwa MDR Burkitts... 15369381
NON-PROTEIN TARGET IC50 = 1.6 nM 8.8 Inhibitory concentration that inhibits 50% of the growth of Namalwa Burkitts lym... 15369381
MCF7 IC50 = 1.7 nM 8.77 In vitro inhibitory concentration that inhibits 50% of the growth of MCF-7 human... 15369381
Breast carcinoma cell IC50 = 2.2 nM 8.66 Inhibitory concentration that inhibits 50% of the growth of LCC6/P9 human breast... 15369381
A549 IC50 = 3.0 nM 8.52 In vitro inhibitory concentration that inhibits 50% of the growth of A549 non sm... 15369381
MDR IC50 = 110.0 nM 6.96 Inhibitory concentration that inhibits 50% of the growth of LGM MDR human breast... 15369381
NCI/ADR-RES IC50 = 830.0 nM 6.08 Inhibitory concentration that inhibits 50% of the growth of NCI ADR RES MDR huma... 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