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Compound Detail

CHEMBL4473519

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NC(=O)c1ccn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473519
Phase Preclinical
Structure Type MOL
InChI Key WGOUWABLRGOCPZ-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.49
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.60
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 C24H27N5O3
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.58

Activity Summary

Ki 5 meas. best 7.8
IC50 4 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 7.8 7.8 16.0 1
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 7.24 7.24 58.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.98 6.98 104.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.73 6.73 186.0 2
NIH3T3
CHEMBL614822
 IC50 5.3 5.3 5000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.28 5.28 5248.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 16.0 nM 7.8 Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant usin... 31518969
Fatty-acid amide hydrolase 1 IC50 = 58.0 nM 7.24 Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubat... 31518969
D(3) dopamine receptor Ki = 105.0 nM 6.98 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(3) dopamine receptor Ki = 104.71 nM 6.98 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 186.0 nM 6.73 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 186.21 nM 6.73 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
NIH3T3 IC50 = 5000.0 nM 5.3 Cytotoxicity against mouse NIH/3T3 cells assessed as cell viability incubated fo... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5300.0 nM 5.28 Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch ... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5248.07 nM 5.28 Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch ... 31518969

Literature References

PubMed DOI Target Context # Activities
31518969 10.1016/j.ejmech.2019.111674 ADMET 4
31518969 10.1016/j.ejmech.2019.111674 Fatty-acid amide hydrolase 1 2
31518969 10.1016/j.ejmech.2019.111674 D(2) dopamine receptor 2
31518969 10.1016/j.ejmech.2019.111674 D(3) dopamine receptor 2
31518969 10.1016/j.ejmech.2019.111674 Voltage-gated inwardly rectifying potassium channel KCNH2 2
31518969 10.1016/j.ejmech.2019.111674 Cannabinoid receptor 1 1
31518969 10.1016/j.ejmech.2019.111674 Cannabinoid receptor 2 1
31518969 10.1016/j.ejmech.2019.111674 Monoglyceride lipase 1
31518969 10.1016/j.ejmech.2019.111674 NIH3T3 1

Data from ChEMBL 36 via Core Engine