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Compound Detail

CHEMBL1770952

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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)CF)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 CHEMBL1770952
Phase Preclinical
Structure Type MOL
InChI Key RBTPMTXIIZKBCN-OGRXABAESA-N
1
Targets
5
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names

Molecular Properties

841.9
MW (Da)
4.01
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 C44H53F2NO13
MW 841.90
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness 1.52

Activity Summary

IC50 5 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.85 9.504 0.1 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 1640.0 ng.hr.mL-1 Rattus norvegicus
AUC 1659.0 ng.hr.mL-1 Rattus norvegicus
CL 50.33 mL.min-1.kg-1 Rattus norvegicus
CL 8.62 mL.min-1.kg-1 Homo sapiens
MRT 2.13 hr Rattus norvegicus
T1/2 2.407 hr Homo sapiens
T1/2 5.06 hr Rattus norvegicus
Vd 22.0 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 = 0.1399 nM 9.85 Cytotoxicity against human HL60-0607-2 cells after 72 hrs by SRB assay 21396751
NON-PROTEIN TARGET IC50 = 0.1945 nM 9.71 Cytotoxicity against multidrug-resistant human KBR-0602 cells after 72 hrs by SR... 21396751
NON-PROTEIN TARGET IC50 = 0.2318 nM 9.63 Cytotoxicity against multidrug-resistant human KBR-0530 cells after 72 hrs by SR... 21396751
NON-PROTEIN TARGET IC50 = 0.51 nM 9.29 Cytotoxicity against multidrug-resistant human HL60OR-0604-2 cells after 72 hrs ... 21396751
NON-PROTEIN TARGET IC50 = 0.9146 nM 9.04 Cytotoxicity against human KB-0528 cells after 72 hrs by SRB assay 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