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Compound Detail

CHEMBL88365

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Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88365
Phase Preclinical
Structure Type MOL
InChI Key BISVFNHMXVNVMG-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
2.71
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O
MW 268.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.06

Activity Summary

Ki 14 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.34 7.125 4.6 4
D(2) dopamine receptor
CHEMBL339
 Ki 8.26 7.4929 5.5 7
D(3) dopamine receptor
CHEMBL234
 Ki 7.54 7.54 28.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 4.6 nM 8.34 Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity s... 20155917
D(2) dopamine receptor Ki = 5.5 nM 8.26 Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist sta... 9873601
D(2) dopamine receptor Ki = 5.5 nM 8.26 Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole... 9871673
D(2) dopamine receptor Ki = 5.5 nM 8.26 Displacement of [3H]quinpirole from high affinity agonist binding site of D2 rec... -
D(3) dopamine receptor Ki = 28.9 nM 7.54 Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spi... 9873601
D(3) dopamine receptor Ki = 28.9 nM 7.54 Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO c... 9871673
D(3) dopamine receptor Ki = 28.9 nM 7.54 Binding affinity to Homo sapiens (human) dopamine D3 receptor -
D(2) dopamine receptor Ki = 95.1 nM 7.02 Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was ... 9873601
D(2) dopamine receptor Ki = 95.1 nM 7.02 Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spipero... 9871673
D(2) dopamine receptor Ki = 95.1 nM 7.02 Displacement of [3H]spiperone from low affinity antagonist binding site of D2 re... -
D(2) dopamine receptor Ki = 115.0 nM 6.94 Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity st... 20155917
D(2) dopamine receptor Ki = 246.0 nM 6.61 Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spi... 9873601
D(2) dopamine receptor Ki = 246.0 nM 6.61 Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO... 9871673
D(2) dopamine receptor Ki = 246.0 nM 6.61 Binding affinity to Homo sapiens (human) dopamine D2S receptor -

Literature References

PubMed DOI Target Context # Activities
9873601 10.1016/s0960-894x(98)00474-0 D(2) dopamine receptor 4
9871673 10.1016/s0960-894x(98)00014-6 D(2) dopamine receptor 4
20155917 10.1021/jm901689v D(2) dopamine receptor 4
20155917 10.1021/jm901689v Rattus norvegicus 3
- 10.1007/s00044-012-0055-5 D(2) dopamine receptor 3
9873601 10.1016/s0960-894x(98)00474-0 D(3) dopamine receptor 1
9873601 10.1016/s0960-894x(98)00474-0 D(4) dopamine receptor 1
9871673 10.1016/s0960-894x(98)00014-6 D(3) dopamine receptor 1
9871673 10.1016/s0960-894x(98)00014-6 D(4) dopamine receptor 1
9871673 10.1016/s0960-894x(98)00014-6 Adrenergic receptor alpha-1 1
9871673 10.1016/s0960-894x(98)00014-6 5-hydroxytryptamine receptor 1A 1
9871673 10.1016/s0960-894x(98)00014-6 Mus musculus 1
- 10.1007/s00044-012-0055-5 D(3) dopamine receptor 1
- 10.1007/s00044-012-0055-5 Unchecked 1
- 10.1007/s00044-012-0055-5 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine