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Compound Detail

CHEMBL1770953

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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)c4ccc(F)cc4)C[C@@](O)([C@@H](CC(=O)c4ccccc4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770953
Phase Preclinical
Structure Type MOL
InChI Key GPHKVLOXWYVLKM-JDSOANLESA-N
1
Targets
5
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names

Molecular Properties

859.9
MW (Da)
4.31
ALogP
13
HBA
5
HBD
215.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H52F3NO13
MW 859.89
Aromatic Rings 2
Heavy Atoms 61
NP-Likeness 1.46

Activity Summary

IC50 5 meas. best 10.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.77 9.478 0.0 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 3147.0 ng.hr.mL-1 Rattus norvegicus
AUC 3361.0 ng.hr.mL-1 Rattus norvegicus
CL 25.17 mL.min-1.kg-1 Rattus norvegicus
CL 3.41 mL.min-1.kg-1 Homo sapiens
MRT 4.28 hr Rattus norvegicus
T1/2 6.08 hr Homo sapiens
T1/2 13.4 hr Rattus norvegicus
Vd 27.4 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.01681 nM 10.77 Cytotoxicity against human HL60-0607-2 cells after 72 hrs by SRB assay 21396751
NON-PROTEIN TARGET IC50 = 0.3207 nM 9.49 Cytotoxicity against multidrug-resistant human KBR-0530 cells after 72 hrs by SR... 21396751
NON-PROTEIN TARGET IC50 = 0.3969 nM 9.4 Cytotoxicity against human KB-0528 cells after 72 hrs by SRB assay 21396751
NON-PROTEIN TARGET IC50 = 0.8854 nM 9.05 Cytotoxicity against multidrug-resistant human KBR-0602 cells after 72 hrs by SR... 21396751
NON-PROTEIN TARGET IC50 = 2.085 nM 8.68 Cytotoxicity against multidrug-resistant human HL60OR-0604-2 cells after 72 hrs ... 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
21396751 10.1016/j.ejmech.2011.02.027 Liver microsomes 3
21396751 10.1016/j.ejmech.2011.02.027 Plasma 1

Data from ChEMBL 36 via Core Engine