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Compound Detail

CHEMBL4565200

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Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565200
Phase Preclinical
Structure Type MOL
InChI Key COGCORROFSOJTQ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.73
ALogP
6
HBA
2
HBD
87.9
PSA (Ų)
0.56
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 C25H28N4O3S
MW 464.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.57

Activity Summary

Ki 5 meas. best 8.16
IC50 3 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 8.16 8.16 6.9 1
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 7.58 7.58 26.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.83 6.83 147.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.67 6.67 213.8 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.55 6.55 280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 6.88 nM 8.16 Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant usin... 31518969
Fatty-acid amide hydrolase 1 IC50 = 26.0 nM 7.58 Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubat... 31518969
D(3) dopamine receptor Ki = 148.0 nM 6.83 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(3) dopamine receptor Ki = 147.91 nM 6.83 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 214.0 nM 6.67 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 213.8 nM 6.67 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 280.0 nM 6.55 Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch ... 31518969
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 281.84 nM 6.55 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