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Compound Detail

CHEMBL3298846

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CC(=O)O[C@@]12CCO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)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 CHEMBL3298846
Phase Preclinical
Structure Type MOL
InChI Key QZOIJKGBGAPYMO-QCPQBSTPSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

868.0
MW (Da)
4.20
ALogP
15
HBA
4
HBD
230.5
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 C46H61NO15
MW 867.99
Aromatic Rings 1
Heavy Atoms 62
NP-Likeness 1.83

Activity Summary

IC50 16 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.48 8.835 0.3 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.02 8.432 1.0 5
MX1
CHEMBL613704
 IC50 8.73 8.71 1.9 3
L1210
CHEMBL386
 IC50 8.67 7.8825 2.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.33 nM 9.48 Cytotoxicity against human MCF7 cells overexpressing biotin receptor assessed as... 24901491
MCF7 IC50 = 0.4 nM 9.4 Cytotoxicity against human MCF7 cells overexpressing biotin receptor assessed as... 24901491
MCF7 IC50 = 0.44 nM 9.36 Cytotoxicity against human MCF7 cells overexpressing biotin receptor assessed as... 24901491
NON-PROTEIN TARGET IC50 = 0.96 nM 9.02 Cytotoxicity against mouse ID8 cells overexpressing biotin receptor assessed as ... 24901491
NON-PROTEIN TARGET IC50 = 1.02 nM 8.99 Cytotoxicity against mouse ID8 cells overexpressing biotin receptor assessed as ... 24901491
NON-PROTEIN TARGET IC50 = 1.11 nM 8.96 Cytotoxicity against mouse ID8 cells overexpressing biotin receptor assessed as ... 24901491
MX1 IC50 = 1.88 nM 8.73 Cytotoxicity against human MX1 cells overexpressing biotin receptor assessed as ... 24901491
MX1 IC50 = 2.01 nM 8.7 Cytotoxicity against human MX1 cells overexpressing biotin receptor assessed as ... 24901491
MX1 IC50 = 1.98 nM 8.7 Cytotoxicity against human MX1 cells overexpressing biotin receptor assessed as ... 24901491
L1210 IC50 = 2.14 nM 8.67 Cytotoxicity against mouse L1210 cells overexpressing folate receptor assessed a... 24901491
L1210 IC50 = 3.51 nM 8.46 Cytotoxicity against mouse L1210 cells overexpressing folate receptor assessed a... 24901491
L1210 IC50 = 4.14 nM 8.38 Cytotoxicity against mouse L1210 cells overexpressing folate receptor assessed a... 24901491
NON-PROTEIN TARGET IC50 = 5.89 nM 8.23 Cytotoxicity against human WI38 cells overexpressing biotin receptor assessed as... 24901491
MCF7 IC50 = 79.2 nM 7.1 Cytotoxicity against human MCF7 cells overexpressing biotin receptor assessed as... 24901491
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Cytotoxicity against mouse ID8 cells overexpressing biotin receptor assessed as ... 24901491
L1210 IC50 = 949.0 nM 6.02 Cytotoxicity against mouse L1210 cells overexpressing folate receptor assessed a... 24901491

Literature References

PubMed DOI Target Context # Activities
24901491 10.1021/jm500631u NON-PROTEIN TARGET 5
24901491 10.1021/jm500631u MX1 4
24901491 10.1021/jm500631u MCF7 4
24901491 10.1021/jm500631u L1210 4

Data from ChEMBL 36 via Core Engine