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Compound Detail

CHEMBL278751

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CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278751
Phase Preclinical
Structure Type MOL
InChI Key BTOJYCTUJJHANF-WMLDXEAASA-N
7
Targets
19
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
4.24
ALogP
2
HBA
0
HBD
12.5
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 C18H29NO
MW 275.44
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.02

Activity Summary

Ki 19 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.4 8.265 4.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 7.89 7.6367 13.0 3
D(2) dopamine receptor
CHEMBL3998
 Ki 7.89 7.82 13.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.82 7.41 15.0 4
D(4) dopamine receptor
CHEMBL219
 Ki 7.32 7.32 48.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.78 6.71 168.0 2
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.78 6.78 168.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3.7 - Rattus norvegicus
F 3.7 % Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.0 nM 8.4 Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spipero... 8230107
D(3) dopamine receptor Ki = 4.2 nM 8.38 Tested in vitro for the inhibition of [3H]U-86170 binding to Dopamine receptor D... -
D(3) dopamine receptor Ki = 4.2 nM 8.38 Binding affinity was measured at cloned mammalian dopamine D3 receptor expressed... -
D(3) dopamine receptor Ki = 12.59 nM 7.9 Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cel... -
D(2) dopamine receptor Ki = 13.0 nM 7.89 Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170 8230107
D(2) dopamine receptor Ki = 13.0 nM 7.89 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor Ki = 15.0 nM 7.82 Tested in vitro for the inhibition of [3H]raclopride binding to Dopamine recepto... -
D(2) dopamine receptor Ki = 15.0 nM 7.82 Binding affinity was measured at cloned mammalian dopamine D2 receptor expressed... -
D(2) dopamine receptor Ki = 18.0 nM 7.75 Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radio... 8230107
D(2) dopamine receptor Ki = 22.0 nM 7.66 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
D(4) dopamine receptor Ki = 48.0 nM 7.32 Binding towards dopamine receptor D4 expressed in CHO-K1 cells using [3H]spipero... 8230107
D(4) dopamine receptor Ki = 48.0 nM 7.32 Tested in vitro for the inhibition of [3H]spiperone binding to Dopamine receptor... -
D(4) dopamine receptor Ki = 48.0 nM 7.32 Binding affinity was measured at cloned mammalian dopamine D4 receptor expressed... -
D(2) dopamine receptor Ki = 63.1 nM 7.2 Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3... -
D(2) dopamine receptor Ki = 70.0 nM 7.16 Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membr... 8230107
D(2) dopamine receptor Ki = 100.0 nM 7.0 Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioliga... 8230107
5-hydroxytryptamine receptor 1A Ki = 168.0 nM 6.78 Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptami... -
5-hydroxytryptamine receptor 5A Ki = 168.0 nM 6.78 Binding affinity was measured at cloned mammalian 5-HT1A receptor expressed in C... -
5-hydroxytryptamine receptor 1A Ki = 228.0 nM 6.64 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900

Literature References

PubMed DOI Target Context # Activities
8230107 10.1021/jm00073a021 Rattus norvegicus 16
3560156 10.1021/jm00387a004 Rattus norvegicus 15
- 10.1016/S0960-894X(01)80181-5 Rattus norvegicus 11
8230107 10.1021/jm00073a021 D(2) dopamine receptor 4
3560156 10.1021/jm00387a004 Dopamine receptor 4
8496900 10.1021/jm00062a001 D(2) dopamine receptor 3
- 10.1016/S0960-894X(97)10068-3 Rattus norvegicus 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1016/0960-894X(96)00043-1 D(2) dopamine receptor 1
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 1
- 10.1016/S0960-894X(97)10068-3 5-hydroxytryptamine receptor 1A 1
- 10.1016/S0960-894X(97)10068-3 Serotonin 2 (5-HT2) receptor 1
- 10.1016/S0960-894X(97)10068-3 D(2) dopamine receptor 1
- 10.1016/S0960-894X(97)10068-3 D(3) dopamine receptor 1
- 10.1016/S0960-894X(97)10068-3 D(4) dopamine receptor 1
- 10.1016/S0960-894X(01)80181-5 5-hydroxytryptamine receptor 5A 1
- 10.1016/S0960-894X(01)80181-5 D(2) dopamine receptor 1
- 10.1016/0960-894X(96)00043-1 D(3) dopamine receptor 1
8230107 10.1021/jm00073a021 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine