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Compound Detail

CHEMBL4575966

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COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4c(OC)cccc34)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575966
Phase Preclinical
Structure Type MOL
InChI Key HHRJRYWNKNHCBE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
3.82
ALogP
6
HBA
2
HBD
98.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O5
MW 407.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

IC50 3 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M14
CHEMBL614317
 IC50 7.47 7.47 34.1 1
A-375
CHEMBL613859
 IC50 7.42 7.42 38.3 1
WM164
CHEMBL4630701
 IC50 6.94 6.94 115.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M14 IC50 = 34.1 nM 7.47 Antiproliferative activity against human M14 cells after 72 hrs by MTT assay 31251599
A-375 IC50 = 38.3 nM 7.42 Antiproliferative activity against human A375 cells after 72 hrs by MTT assay 31251599
WM164 IC50 = 115.4 nM 6.94 Antiproliferative activity against human WM164 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