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Compound Detail

CHEMBL499248

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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)c4cccc(F)c4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499248
Phase Preclinical
Structure Type MOL
InChI Key JVJBKIPFTRNSPE-YXOTWFKMSA-N
6
Targets
10
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

879.9
MW (Da)
3.94
ALogP
14
HBA
5
HBD
224.4
PSA (Ų)
0.10
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 C43H49F4NO14
MW 879.85
Aromatic Rings 2
Heavy Atoms 62
NP-Likeness 1.59

Activity Summary

IC50 10 meas. best 10.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.26 9.892 0.1 5
HCT-116
CHEMBL394
 IC50 10.0 10.0 0.1 1
SK-OV-3
CHEMBL614925
 IC50 7.47 7.47 34.0 1
SW-620
CHEMBL612262
 IC50 6.55 6.55 280.0 1
HEK293
CHEMBL614818
 IC50 6.44 6.44 360.0 1
CCD-18Co
CHEMBL4296405
 IC50 4.77 4.77 17130.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3867.0 ng.hr.mL-1 Rattus norvegicus
AUC 3944.0 ng.hr.mL-1 Rattus norvegicus
CL 21.33 mL.min-1.kg-1 Rattus norvegicus
CL 5.75 mL.min-1.kg-1 Homo sapiens
MRT 2.13 hr Rattus norvegicus
T1/2 3.61 hr Homo sapiens
T1/2 7.62 hr Rattus norvegicus
Vd 13.7 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 = 0.05468 nM 10.26 Cytotoxicity against human HL60-0607-2 cells after 72 hrs by SRB assay 21396751
HCT-116 IC50 = 0.1 nM 10.0 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 32203786
NON-PROTEIN TARGET IC50 = 0.1076 nM 9.97 Cytotoxicity against multidrug-resistant human KBR-0530 cells after 72 hrs by SR... 21396751
NON-PROTEIN TARGET IC50 = 0.1492 nM 9.83 Cytotoxicity against multidrug-resistant human KBR-0602 cells after 72 hrs by SR... 21396751
NON-PROTEIN TARGET IC50 = 0.1909 nM 9.72 Cytotoxicity against multidrug-resistant human HL60OR-0604-2 cells after 72 hrs ... 21396751
NON-PROTEIN TARGET IC50 = 0.2101 nM 9.68 Cytotoxicity against human KB-0528 cells after 72 hrs by SRB assay 21396751
SK-OV-3 IC50 = 34.0 nM 7.47 Cytotoxicity against human SKOV3 cells after 72 hrs by SRB assay 18524425
SW-620 IC50 = 280.0 nM 6.55 Cytotoxicity against human SW-620 cells assessed as reduction in cell viability ... 32203786
HEK293 IC50 = 360.0 nM 6.44 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 32203786
CCD-18Co IC50 = 17130.0 nM 4.77 Cytotoxicity against human CCD-18Co cells assessed as reduction in cell viabilit... 32203786

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
32203786 10.1016/j.ejmech.2020.112194 ADMET 5
21396751 10.1016/j.ejmech.2011.02.027 Liver microsomes 3
32203786 10.1016/j.ejmech.2020.112194 HCT-116 2
18524425 10.1016/j.ejmech.2008.04.004 SK-OV-3 1
21396751 10.1016/j.ejmech.2011.02.027 Plasma 1
32203786 10.1016/j.ejmech.2020.112194 SW-620 1
32203786 10.1016/j.ejmech.2020.112194 CCD-18Co 1
32203786 10.1016/j.ejmech.2020.112194 HEK293 1

Data from ChEMBL 36 via Core Engine