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Compound Detail

CHEMBL4554053

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NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554053
Phase Preclinical
Structure Type MOL
InChI Key WHJLICHULFVCIM-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.88
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O3
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.49

Activity Summary

Ki 5 meas. best 7.6
IC50 3 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 7.6 7.6 25.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.47 7.47 33.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.18 7.18 66.0 2
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 7.03 7.03 94.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.46 5.455 3500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 25.0 nM 7.6 Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant usin... 31518969
D(3) dopamine receptor Ki = 34.0 nM 7.47 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(3) dopamine receptor Ki = 33.88 nM 7.47 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 66.0 nM 7.18 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 66.07 nM 7.18 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
Fatty-acid amide hydrolase 1 IC50 = 94.0 nM 7.03 Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubat... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3500.0 nM 5.46 Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch ... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3548.13 nM 5.45 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 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

Data from ChEMBL 36 via Core Engine