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Compound Detail

CHEMBL5209344

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Cn1ncc2cc(CN3CCC(OCc4ccc(F)c(F)c4)CC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209344
Phase Preclinical
Structure Type MOL
InChI Key RTCBVXFDQGRSDA-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
11
PK Parameters
11
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
4.03
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F2N3O
MW 371.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.73

Activity Summary

Ki 6 meas. best 8.92
IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.92 8.83 1.2 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.0 8.0 10.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.56 6.56 275.4 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.56 6.56 275.4 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 112.0 ng.hr.mL-1 Rattus norvegicus
CL 32.8 mL.min-1.kg-1 Homo sapiens
CL 103.7 mL.min-1.kg-1 Mus musculus
CL 140.0 mL.min-1.kg-1 Rattus norvegicus
CL 32.8 mL.min-1.kg-1 Homo sapiens
CL 103.7 mL.min-1.kg-1 Mus musculus
Fu 0.036 - Homo sapiens
Fu 0.166 - Mus musculus
Fu 0.036 - Homo sapiens
Fu 0.166 - Mus musculus
T1/2 1.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.202 nM 8.92 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 1.8 nM 8.74 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma intracellular receptor 2 Ki = 10.0 nM 8.0 Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed a... 36283180
D(4) dopamine receptor IC50 = 275.42 nM 6.56 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 276.0 nM 6.56 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 276.0 nM 6.56 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 275.42 nM 6.56 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180

Literature References

PubMed DOI Target Context # Activities
35151866 10.1016/j.bmcl.2022.128615 ADMET 12
36283180 10.1016/j.ejmech.2022.114840 ADMET 4
35151866 10.1016/j.bmcl.2022.128615 D(4) 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(3) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(1B) dopamine receptor 1
36283180 10.1016/j.ejmech.2022.114840 Sigma intracellular receptor 2 1
36283180 10.1016/j.ejmech.2022.114840 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine