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Compound Detail

CHEMBL1257689

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Cc1ccc(C)c(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257689
Phase Preclinical
Structure Type MOL
InChI Key ZRBHAKYJDKFUAO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.39
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28FNO2
MW 369.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

Ki 8 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.89 7.745 1.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.47 8.33 3.4 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 7.72 7.72 19.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.7 7.7 20.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.57 7.57 27.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.3 nM 8.89 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(2) dopamine receptor Ki = 3.4 nM 8.47 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(2) dopamine receptor Ki = 6.5 nM 8.19 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(1A) dopamine receptor Ki = 19.0 nM 7.72 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776
D(4) dopamine receptor Ki = 20.0 nM 7.7 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
D(3) dopamine receptor Ki = 27.0 nM 7.57 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
5-hydroxytryptamine receptor 2A Ki = 110.0 nM 6.96 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
Unchecked Ki = 250.0 nM 6.6 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776

Literature References

PubMed DOI Target Context # Activities
20839776 10.1021/jm100899z D(2) dopamine receptor 2
20839776 10.1021/jm100899z Unchecked 2
20839776 10.1021/jm100899z D(1A) dopamine receptor 1
20839776 10.1021/jm100899z D(3) dopamine receptor 1
20839776 10.1021/jm100899z D(4) dopamine receptor 1
20839776 10.1021/jm100899z 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine