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Compound Detail

CHEMBL143761

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N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143761
Phase Preclinical
Structure Type MOL
InChI Key VEYSGMPQWOSGTB-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.50
ALogP
3
HBA
1
HBD
46.1
PSA (Ų)
0.80
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 C20H19FN4
MW 334.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.96

Activity Summary

Ki 13 meas. best 9.0
EC50 1 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.0 9.0 1.0 3
D(4) dopamine receptor
CHEMBL219
 EC50 8.03 8.03 9.4 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.07 5.07 8600.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.07 5.07 8600.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 4.82 4.82 15000.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 4.72 4.618 19000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO... 11087581
D(4) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... 16789750
D(4) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells ass... 33422983
D(4) dopamine receptor EC50 = 9.4 nM 8.03 Effective dose was measured by the stimulation of mitogenesis at dopamine D4.2 r... 11087581
D(1A) dopamine receptor Ki = 8600.0 nM 5.07 Binding affinity against Dopamine receptor D1 from bovine striatal membranes usi... 11087581
D(1A) dopamine receptor Ki = 8600.0 nM 5.07 Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal memb... 16789750
D(3) dopamine receptor Ki = 15000.0 nM 4.82 Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO c... 11087581
D(3) dopamine receptor Ki = 15000.0 nM 4.82 Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membra... 16789750
D(3) dopamine receptor Ki = 15000.0 nM 4.82 Binding affinity to human D3R assessed as inhibition constant 33422983
D(2) dopamine receptor Ki = 19000.0 nM 4.72 Displacement of [3H]spiperone from human Dopamine receptor D2S expressed in CHO ... 11087581
D(2) dopamine receptor Ki = 19000.0 nM 4.72 Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell... 16789750
D(2) dopamine receptor Ki = 28000.0 nM 4.55 Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO ... 11087581
D(2) dopamine receptor Ki = 28000.0 nM 4.55 Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell ... 16789750
D(2) dopamine receptor Ki = 28000.0 nM 4.55 Binding affinity to human D2R assessed as inhibition constant 33422983

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