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Compound Detail

CHEMBL503146

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

Basic Information

ChEMBL ID CHEMBL503146
Phase Preclinical
Structure Type MOL
InChI Key KDNQXWLCGMTBNC-YXOTWFKMSA-N
2
Targets
6
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

861.9
MW (Da)
3.80
ALogP
14
HBA
5
HBD
224.4
PSA (Ų)
0.14
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 C43H50F3NO14
MW 861.86
Aromatic Rings 2
Heavy Atoms 61
NP-Likeness 1.79

Activity Summary

IC50 6 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 11.0 11.0 0.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.08 9.482 0.1 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 3859.0 ng.hr.mL-1 Rattus norvegicus
AUC 3960.0 ng.hr.mL-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.21 mL.min-1.kg-1 Homo sapiens
MRT 2.32 hr Rattus norvegicus
T1/2 3.983 hr Homo sapiens
T1/2 9.91 hr Rattus norvegicus
Vd 18.1 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 0.01 nM 11.0 Cytotoxicity against human SKOV3 cells after 72 hrs by SRB assay 18524425
NON-PROTEIN TARGET IC50 = 0.08342 nM 10.08 Cytotoxicity against human KB-0528 cells after 72 hrs by SRB assay 21396751
NON-PROTEIN TARGET IC50 = 0.2625 nM 9.58 Cytotoxicity against human HL60-0607-2 cells after 72 hrs by SRB assay 21396751
NON-PROTEIN TARGET IC50 = 0.4099 nM 9.39 Cytotoxicity against multidrug-resistant human HL60OR-0604-2 cells after 72 hrs ... 21396751
NON-PROTEIN TARGET IC50 = 0.626 nM 9.2 Cytotoxicity against multidrug-resistant human KBR-0602 cells after 72 hrs by SR... 21396751
NON-PROTEIN TARGET IC50 = 0.6941 nM 9.16 Cytotoxicity against multidrug-resistant human KBR-0530 cells after 72 hrs by SR... 21396751

Literature References

PubMed DOI Target Context # Activities
21396751 10.1016/j.ejmech.2011.02.027 NON-PROTEIN TARGET 5
21396751 10.1016/j.ejmech.2011.02.027 Rattus norvegicus 5
18524425 10.1016/j.ejmech.2008.04.004 Mus musculus 4
21396751 10.1016/j.ejmech.2011.02.027 Liver microsomes 3
18524425 10.1016/j.ejmech.2008.04.004 A549 2
18524425 10.1016/j.ejmech.2008.04.004 SK-OV-3 1
21396751 10.1016/j.ejmech.2011.02.027 Plasma 1

Data from ChEMBL 36 via Core Engine