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Compound Detail

CHEMBL4127689

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COc1cc(CN(C(=O)Nc2ccc(C#N)cc2)n2cnnc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127689
Phase Preclinical
Structure Type MOL
InChI Key XCTZKYSWQNBOOJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
2.55
ALogP
8
HBA
1
HBD
114.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N6O4
MW 408.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 3 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.69 4.69 20590.0 1
A549
CHEMBL392
 IC50 4.68 4.68 20690.0 1
B16-F10
CHEMBL612656
 IC50 4.68 4.68 21030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 20590.0 nM 4.69 Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba... 29657100
A549 IC50 = 20690.0 nM 4.68 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 29657100
B16-F10 IC50 = 21030.0 nM 4.68 Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu... 29657100

Literature References

PubMed DOI Target Context # Activities
29657100 10.1016/j.bmcl.2018.03.074 MCF7 1
29657100 10.1016/j.bmcl.2018.03.074 A549 1
29657100 10.1016/j.bmcl.2018.03.074 MDA-MB-231 1
29657100 10.1016/j.bmcl.2018.03.074 DU-145 1
29657100 10.1016/j.bmcl.2018.03.074 B16-F10 1

Data from ChEMBL 36 via Core Engine