Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL140099

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140099
Phase Preclinical
Structure Type MOL
InChI Key TWVIJESEEXGVPP-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.36
ALogP
3
HBA
1
HBD
46.1
PSA (Ų)
0.81
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 C20H20N4
MW 316.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.73

Activity Summary

Ki 13 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.28 9.28 0.5 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.54 5.922 290.0 5
D(3) dopamine receptor
CHEMBL234
 Ki 5.77 5.77 1700.0 3
D(1A) dopamine receptor
CHEMBL2967
 Ki 4.89 4.89 13000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.52 nM 9.28 Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO... 11087581
D(4) dopamine receptor Ki = 0.52 nM 9.28 Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... 16789750
D(4) dopamine receptor Ki = 0.52 nM 9.28 Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells ass... 33422983
D(2) dopamine receptor Ki = 290.0 nM 6.54 Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO ... 11087581
D(2) dopamine receptor Ki = 290.0 nM 6.54 Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell... 16789750
D(3) dopamine receptor Ki = 1700.0 nM 5.77 Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO c... 11087581
D(3) dopamine receptor Ki = 1700.0 nM 5.77 Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membra... 16789750
D(3) dopamine receptor Ki = 1700.0 nM 5.77 Binding affinity to human D3R assessed as inhibition constant 33422983
D(2) dopamine receptor Ki = 3100.0 nM 5.51 Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO ... 11087581
D(2) dopamine receptor Ki = 3100.0 nM 5.51 Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell ... 16789750
D(2) dopamine receptor Ki = 3100.0 nM 5.51 Binding affinity to human D2R assessed as inhibition constant 33422983
D(1A) dopamine receptor Ki = 13000.0 nM 4.89 Displacement of [3H]SCH-23390 from Dopamine receptor D1 of bovine striatal membr... 11087581
D(1A) dopamine receptor Ki = 13000.0 nM 4.89 Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal memb... 16789750

Literature References

PubMed DOI Target Context # Activities
11087581 10.1021/jm0009989 D(4) dopamine receptor 3
11087581 10.1021/jm0009989 D(2) dopamine receptor 2
16789750 10.1021/jm060166w D(2) dopamine receptor 2
11087581 10.1021/jm0009989 D(1A) dopamine receptor 1
11087581 10.1021/jm0009989 D(3) dopamine receptor 1
16789750 10.1021/jm060166w Adrenergic receptor alpha-1 1
16789750 10.1021/jm060166w 5-hydroxytryptamine receptor 2A 1
16789750 10.1021/jm060166w 5-hydroxytryptamine receptor 1A 1
16789750 10.1021/jm060166w D(4) dopamine receptor 1
16789750 10.1021/jm060166w D(3) dopamine receptor 1
16789750 10.1021/jm060166w D(1A) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(2) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(3) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine