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Compound Detail

CHEMBL5175548

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Cn1ncc2cc(CN3CCC(OCc4cccc(C(F)(F)F)c4)CC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175548
Phase Preclinical
Structure Type MOL
InChI Key JCHUVGUKPFGRNQ-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
8
PK Parameters
9
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
4.77
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N3O
MW 403.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

Ki 6 meas. best 8.77
IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.77 8.765 1.7 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.7 6.7 199.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.7 6.7 199.5 3
D(3) dopamine receptor
CHEMBL234
 Ki 6.04 6.04 922.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 63.3 mL.min-1.kg-1 Homo sapiens
CL 85.2 mL.min-1.kg-1 Mus musculus
CL 63.3 mL.min-1.kg-1 Homo sapiens
CL 85.2 mL.min-1.kg-1 Mus musculus
Fu 0.01 - Homo sapiens
Fu 0.057 - Mus musculus
Fu 0.01 - Homo sapiens
Fu 0.057 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.7 nM 8.77 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 1.738 nM 8.76 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor IC50 = 199.53 nM 6.7 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 200.5 nM 6.7 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 201.0 nM 6.7 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 199.53 nM 6.7 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(3) dopamine receptor Ki = 922.8 nM 6.04 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 35151866

Literature References

PubMed DOI Target Context # Activities
35151866 10.1016/j.bmcl.2022.128615 ADMET 4
36283180 10.1016/j.ejmech.2022.114840 ADMET 4
35151866 10.1016/j.bmcl.2022.128615 D(4) dopamine receptor 2
35151866 10.1016/j.bmcl.2022.128615 D(3) dopamine receptor 2
36283180 10.1016/j.ejmech.2022.114840 Sigma non-opioid intracellular receptor 1 2
36283180 10.1016/j.ejmech.2022.114840 D(4) dopamine receptor 2
35151866 10.1016/j.bmcl.2022.128615 D(1A) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(2) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(1B) dopamine receptor 1

Data from ChEMBL 36 via Core Engine