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Compound Detail

CHEMBL4540218

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Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540218
Phase Preclinical
Structure Type MOL
InChI Key RZBBQNAIKHGIFW-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.65
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.50
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 C26H30N4O4
MW 462.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.09

Activity Summary

Ki 5 meas. best 7.8
IC50 3 meas. best 7.21

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
D(3) dopamine receptor
CHEMBL234
 Ki 7.72 7.715 19.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.54 7.535 29.0 2
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 7.21 7.21 62.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.97 5.965 1071.5 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
D(3) dopamine receptor Ki = 19.0 nM 7.72 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(3) dopamine receptor Ki = 19.5 nM 7.71 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 29.0 nM 7.54 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 29.51 nM 7.53 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
Fatty-acid amide hydrolase 1 IC50 = 62.0 nM 7.21 Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubat... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1071.52 nM 5.97 Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch ... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1100.0 nM 5.96 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