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Compound Detail

CHEMBL4206599

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Oc1c(CN2CCCC2)cc(OCc2ccccc2)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206599
Phase Preclinical
Structure Type MOL
InChI Key OGYOJHLTEJBAMT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.12
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O2
MW 334.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 5.72 5.72 1900.0 1
M14
CHEMBL614317
 IC50 5.68 5.68 2100.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 1900.0 nM 5.72 Growth inhibition of human A375 cells after 72 hrs by MTS assay 29501942
M14 IC50 = 2100.0 nM 5.68 Growth inhibition of human M14 cells after 72 hrs by MTS assay 29501942
Unchecked IC50 = 3200.0 nM 5.5 Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay 29501942

Literature References

PubMed DOI Target Context # Activities
29501942 10.1016/j.ejmech.2018.02.045 Unchecked 2
29501942 10.1016/j.ejmech.2018.02.045 WM164 1
29501942 10.1016/j.ejmech.2018.02.045 A-375 1
29501942 10.1016/j.ejmech.2018.02.045 RPMI-7951 1
29501942 10.1016/j.ejmech.2018.02.045 M14 1

Data from ChEMBL 36 via Core Engine