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Compound Detail

CHEMBL314952

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O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314952
Phase Preclinical
Structure Type MOL
InChI Key TUVRDSTTWFDDHW-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
2.50
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.95
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 C19H21N3O
MW 307.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.94

Activity Summary

Ki 10 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.25 8.556 0.6 5
D(4) dopamine receptor
CHEMBL219
 Ki 8.52 8.52 3.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.27 8.27 5.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.56 nM 9.25 Affinity for Dopamine receptor D2 in rat striatal membranes for high agonist sta... 9873601
D(2) dopamine receptor Ki = 0.56 nM 9.25 Displacement of [3H]quinpirole from high affinity agonist binding site of D2 rec... -
D(4) dopamine receptor Ki = 3.0 nM 8.52 Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]s... 9873601
D(4) dopamine receptor Ki = 3.0 nM 8.52 Binding affinity to Homo sapiens (human) dopamine D4.4 receptor -
D(3) dopamine receptor Ki = 5.4 nM 8.27 Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spi... 9873601
D(3) dopamine receptor Ki = 5.4 nM 8.27 Binding affinity to Homo sapiens (human) dopamine D3 receptor -
D(2) dopamine receptor Ki = 8.0 nM 8.1 Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spi... 9873601
D(2) dopamine receptor Ki = 8.0 nM 8.1 Binding affinity to Homo sapiens (human) dopamine D2S receptor -
D(2) dopamine receptor Ki = 8.1 nM 8.09 Affinity of compound for the Dopamine receptor D2 in rat striatal membranes was ... 9873601
D(2) dopamine receptor Ki = 8.1 nM 8.09 Displacement of [3H]spiperone from low affinity antagonist binding site of D2 re... -

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 Unchecked 1
- 10.1007/s00044-012-0055-5 D(3) dopamine receptor 1
- 10.1007/s00044-012-0055-5 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine