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Compound Detail

CHEMBL339370

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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339370
Phase Preclinical
Structure Type MOL
InChI Key MXWOSKYQGCYTDP-GNAFXECPSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

857.0
MW (Da)
3.56
ALogP
15
HBA
4
HBD
233.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H60N2O15
MW 856.96
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 1.89

Activity Summary

IC50 6 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.89 9.1 0.1 2
A121
CHEMBL613106
 IC50 9.52 9.52 0.3 1
HT-29
CHEMBL384
 IC50 9.3 9.3 0.5 1
A549
CHEMBL392
 IC50 9.22 9.22 0.6 1
HCT-116
CHEMBL394
 IC50 9.08 9.08 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.13 nM 9.89 Concentration required to inhibit growth of human tumor MCF-7 (breast) cell line... 8831755
A121 IC50 = 0.3 nM 9.52 Concentration required to inhibit growth of human tumor A121 (ovarian) cell line... 8831755
HT-29 IC50 = 0.5 nM 9.3 Concentration required to inhibit growth of human tumor HT-29 (colon) cell line. 8831755
A549 IC50 = 0.6 nM 9.22 Concentration required to inhibit growth of human tumor A549 (NSCL) cell line. 8831755
HCT-116 IC50 = 0.83 nM 9.08 Cytotoxicity against CD133 positive human HCT116 cells 29468872
MCF7 IC50 = 4.9 nM 8.31 Concentration required to inhibit growth of human tumor MFC7-R (breast) cell lin... 8831755

Literature References

PubMed DOI Target Context # Activities
8831755 10.1021/jm9604080 MCF7 2
8831755 10.1021/jm9604080 A121 1
8831755 10.1021/jm9604080 A549 1
8831755 10.1021/jm9604080 HT-29 1
29468872 10.1021/acs.jnatprod.7b01012 HCT-116 1

Data from ChEMBL 36 via Core Engine