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Compound Detail

CHEMBL4560897

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COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4cccc(F)c34)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560897
Phase Preclinical
Structure Type MOL
InChI Key QCHSHTKZUYZPQH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.95
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18FN3O4
MW 395.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 8.14 8.14 7.2 1
M14
CHEMBL614317
 IC50 8.09 8.09 8.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 7.2 nM 8.14 Antiproliferative activity against human A375 cells after 72 hrs by MTT assay 31251599
M14 IC50 = 8.2 nM 8.09 Antiproliferative activity against human M14 cells after 72 hrs by MTT assay 31251599

Literature References

PubMed DOI Target Context # Activities
31251599 10.1021/acs.jmedchem.9b00706 M14 1
31251599 10.1021/acs.jmedchem.9b00706 A-375 1
31251599 10.1021/acs.jmedchem.9b00706 WM164 1

Data from ChEMBL 36 via Core Engine