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Compound Detail

CHEMBL5182602

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FC(F)(F)c1cccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182602
Phase Preclinical
Structure Type MOL
InChI Key YFPRVZQGLGSZKO-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.76
ALogP
3
HBA
1
HBD
41.1
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 C21H22F3N3O
MW 389.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.49

Activity Summary

Ki 8 meas. best 8.51
IC50 1 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.51 8.04 3.1 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.14 7.14 73.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.02 6.02 948.0 2
D(4) dopamine receptor
CHEMBL219
 IC50 5.74 5.74 1819.7 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.74 5.74 1803.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 32.9 mL.min-1.kg-1 Homo sapiens
CL 76.4 mL.min-1.kg-1 Mus musculus
Fu 0.025 - Homo sapiens
Fu 0.161 - 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 = 3.09 nM 8.51 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 27.0 nM 7.57 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma intracellular receptor 2 Ki = 73.0 nM 7.14 Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed a... 36283180
D(3) dopamine receptor Ki = 948.4 nM 6.02 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 35151866
D(3) dopamine receptor Ki = 948.0 nM 6.02 Displacement of [3H]N-methylspiperone from D3 receptor in HEK293 cell membrane a... 36283180
D(4) dopamine receptor IC50 = 1819.7 nM 5.74 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 1803.4 nM 5.74 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 1803.0 nM 5.74 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 1819.7 nM 5.74 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 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
36283180 10.1016/j.ejmech.2022.114840 Sigma intracellular receptor 2 1
36283180 10.1016/j.ejmech.2022.114840 D(3) dopamine receptor 1
36283180 10.1016/j.ejmech.2022.114840 D(1B) dopamine receptor 1
36283180 10.1016/j.ejmech.2022.114840 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine