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Compound Detail

CHEMBL4471658

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Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471658
Phase Preclinical
Structure Type MOL
InChI Key IPVZGUMYDUWBRS-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.26
ALogP
6
HBA
2
HBD
101.0
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 C25H28N4O4
MW 448.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.16

Activity Summary

Ki 5 meas. best 9.64
IC50 3 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 9.64 9.64 0.2 1
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 9.05 9.05 0.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.98 6.98 104.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.86 6.86 138.0 2
U373 MG
CHEMBL615024
 IC50 4.64 4.64 23000.0 1
NIH3T3
CHEMBL614822
 IC50 4.17 4.17 68000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 59.22 mL.min-1.g-1 Rattus norvegicus
CL 47.36 mL.min-1.g-1 Homo sapiens
T1/2 0.3318 hr Rattus norvegicus
T1/2 0.4065 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 0.23 nM 9.64 Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant usin... 31518969
Fatty-acid amide hydrolase 1 IC50 = 0.89 nM 9.05 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 = 138.0 nM 6.86 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
D(2) dopamine receptor Ki = 138.04 nM 6.86 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-... 31518969
U373 MG IC50 = 23000.0 nM 4.64 Cytotoxicity against human U373MG cells assessed as cell viability incubated for... 31518969
NIH3T3 IC50 = 68000.0 nM 4.17 Cytotoxicity against mouse NIH/3T3 cells assessed as cell viability incubated fo... 31518969

Literature References

PubMed DOI Target Context # Activities
31518969 10.1016/j.ejmech.2019.111674 ADMET 7
31518969 10.1016/j.ejmech.2019.111674 No relevant target 3
31518969 10.1016/j.ejmech.2019.111674 IMR-32 3
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
31518969 10.1016/j.ejmech.2019.111674 U373 MG 1

Data from ChEMBL 36 via Core Engine