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Compound Detail

CHEMBL4208078

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Oc1c(CN2CCCC2)cc(Cn2ccc3c(F)cccc32)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208078
Phase Preclinical
Structure Type MOL
InChI Key WEVIWZIAGQODMT-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
4.68
ALogP
4
HBA
1
HBD
41.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22FN3O
MW 375.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.22

Activity Summary

IC50 5 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.1 6.1 800.0 1
M14
CHEMBL614317
 IC50 5.92 5.92 1200.0 1
A-375
CHEMBL613859
 IC50 5.8 5.8 1600.0 1
RPMI-7951
CHEMBL612447
 IC50 5.66 5.66 2200.0 1
WM164
CHEMBL4630701
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 800.0 nM 6.1 Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay 29501942
M14 IC50 = 1200.0 nM 5.92 Growth inhibition of human M14 cells after 72 hrs by MTS assay 29501942
A-375 IC50 = 1600.0 nM 5.8 Growth inhibition of human A375 cells after 72 hrs by MTS assay 29501942
RPMI-7951 IC50 = 2200.0 nM 5.66 Growth inhibition of human RPMI7951 cells after 72 hrs by MTS assay 29501942
WM164 IC50 = 6500.0 nM 5.19 Growth inhibition of human WM164 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