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Compound Detail

CHEMBL4517296

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Cn1c(C(N)=O)ccc1-c1cccc(OC(=O)NCCN2CCN(c3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517296
Phase Preclinical
Structure Type MOL
InChI Key JRYNLQPPXGHRTN-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.70
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.58
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 C25H29N5O3
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

Ki 5 meas. best 7.25
IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.25 7.25 56.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.12 7.12 75.9 2
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 6.69 6.69 203.0 1
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 6.1 6.1 791.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.19 5.19 6400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 56.0 nM 7.25 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 56.23 nM 7.25 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
D(3) dopamine receptor Ki = 76.0 nM 7.12 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(3) dopamine receptor Ki = 75.86 nM 7.12 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
Fatty-acid amide hydrolase 1 Ki = 203.0 nM 6.69 Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant usin... 31518969
Fatty-acid amide hydrolase 1 IC50 = 791.0 nM 6.1 Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubat... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6400.0 nM 5.19 Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch ... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6456.54 nM 5.19 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