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Compound Detail

CHEMBL160952

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C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160952
Phase Preclinical
Structure Type MOL
InChI Key NVYMBZSBOQRSFH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

350.9
MW (Da)
3.29
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.68
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 C20H19ClN4
MW 350.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.80

Activity Summary

Ki 8 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.92 8.915 1.2 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 6.09 6.09 810.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.43 5.3567 3700.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 5.34 5.34 4570.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.2 nM 8.92 In vitro binding affinity at human cloned dopamine receptor D4 stably expressed ... 11844688
D(4) dopamine receptor Ki = 1.23 nM 8.91 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(1A) dopamine receptor Ki = 810.0 nM 6.09 In vitro binding affinity at human cloned dopamine receptor D1 stably expressed ... 11844688
D(2) dopamine receptor Ki = 3700.0 nM 5.43 In vitro binding affinity at human cloned dopamine receptor D2 (long) stably exp... 11844688
D(2) dopamine receptor Ki = 3715.35 nM 5.43 Binding affinity to dopamine D2 17266201
D(3) dopamine receptor Ki = 4600.0 nM 5.34 In vitro binding affinity at human cloned dopamine receptor D3 stably expressed ... 11844688
D(3) dopamine receptor Ki = 4570.88 nM 5.34 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(2) dopamine receptor Ki = 6200.0 nM 5.21 In vitro binding affinity at human cloned dopamine receptor D2 (short) stably ex... 11844688

Literature References

PubMed DOI Target Context # Activities
11844688 10.1016/s0960-894x(01)00814-9 D(2) dopamine receptor 2
11312915 10.1021/jm001055e D(4) dopamine receptor 1
11844688 10.1016/s0960-894x(01)00814-9 D(1A) dopamine receptor 1
11844688 10.1016/s0960-894x(01)00814-9 D(3) dopamine receptor 1
11844688 10.1016/s0960-894x(01)00814-9 D(4) dopamine receptor 1
17266201 10.1021/jm0611152 Dopamine receptors; D2 & D3 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1
17266201 10.1021/jm0611152 D(3) dopamine receptor 1
17266201 10.1021/jm0611152 D(4) dopamine receptor 1
17266201 10.1021/jm0611152 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine