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Compound Detail

CHEMBL315864

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Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315864
Phase Preclinical
Structure Type MOL
InChI Key MKJHGVZTPBBKML-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.59
ALogP
4
HBA
2
HBD
55.4
PSA (Ų)
0.78
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 C18H20N4O
MW 308.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.21

Activity Summary

Ki 10 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 8.38 7.7 4.2 5
D(4) dopamine receptor
CHEMBL219
 Ki 7.84 7.84 14.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.25 7.25 56.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.06 7.06 87.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 4.2 nM 8.38 Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist sta... 9873601
D(2) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [3H]quinpirole from high affinity agonist binding site of D2 rec... -
D(4) dopamine receptor Ki = 14.4 nM 7.84 Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]s... 9873601
D(4) dopamine receptor Ki = 14.4 nM 7.84 Binding affinity to Homo sapiens (human) dopamine D4.4 receptor -
D(2) dopamine receptor Ki = 45.8 nM 7.34 Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was ... 9873601
D(2) dopamine receptor Ki = 45.8 nM 7.34 Displacement of [3H]spiperone from low affinity antagonist binding site of D2 re... -
D(3) dopamine receptor Ki = 56.5 nM 7.25 Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spi... 9873601
D(3) dopamine receptor Ki = 56.5 nM 7.25 Binding affinity to Homo sapiens (human) dopamine D3 receptor -
D(2) dopamine receptor Ki = 87.3 nM 7.06 Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spi... 9873601
D(2) dopamine receptor Ki = 87.3 nM 7.06 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
- 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
- 10.1007/s00044-012-0055-5 D(3) dopamine receptor 1
- 10.1007/s00044-012-0055-5 D(4) dopamine receptor 1
- 10.1007/s00044-012-0055-5 Unchecked 1

Data from ChEMBL 36 via Core Engine