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Compound Detail

CHEMBL4752531

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CC(=O)Nc1ccc(Oc2cccc3c(NC(=O)Nc4cccc(C(F)(F)F)c4)cccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752531
Phase Preclinical
Structure Type MOL
InChI Key ZCMXAYQHMRJMHV-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
7.25
ALogP
3
HBA
3
HBD
79.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20F3N3O3
MW 479.46
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 8 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.59 5.915 257.8 4
MCF7
CHEMBL387
 IC50 6.02 6.02 953.3 1
MDA-MB-231
CHEMBL400
 IC50 5.85 5.65 1413.0 2
HUVEC
CHEMBL613979
 IC50 5.02 5.02 9643.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 621323.6 ng.hr.mL-1 Rattus norvegicus
AUC 625221.9 ng.hr.mL-1 Rattus norvegicus
Cmax 82843.2 nM Rattus norvegicus
MRT 14.28 hr Rattus norvegicus
T1/2 11.93 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 257.8 nM 6.59 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 33002846
MCF7 IC50 = 953.3 nM 6.02 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33002846
HepG2 IC50 = 1166.0 nM 5.93 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... 33002846
MDA-MB-231 IC50 = 1413.0 nM 5.85 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 33002846
HepG2 IC50 = 2201.0 nM 5.66 Antiproliferative activity against human HepG2 cells harboring CD133+ assessed a... 33002846
HepG2 IC50 = 3290.0 nM 5.48 Antiproliferative activity against human HepG2 cells harboring CD44+ assessed as... 33002846
MDA-MB-231 IC50 = 3577.0 nM 5.45 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 33002846
HUVEC IC50 = 9643.0 nM 5.02 Antiproliferative activity against human HUVEC assessed as reduction in cell via... 33002846

Literature References

PubMed DOI Target Context # Activities
33002846 10.1016/j.ejmech.2020.112851 ADMET 39
33002846 10.1016/j.ejmech.2020.112851 HepG2 27
33002846 10.1016/j.ejmech.2020.112851 MDA-MB-231 8
33002846 10.1016/j.ejmech.2020.112851 Unchecked 5
33002846 10.1016/j.ejmech.2020.112851 HUVEC 4
33002846 10.1016/j.ejmech.2020.112851 MCF7 3
33002846 10.1016/j.ejmech.2020.112851 Chorioallantoic membrane 2

Data from ChEMBL 36 via Core Engine