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Compound Detail

CHEMBL345357

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OCc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345357
Phase Preclinical
Structure Type MOL
InChI Key SAPCLYRXCUDCRV-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

356.9
MW (Da)
2.80
ALogP
5
HBA
1
HBD
44.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN4O
MW 356.86
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.56

Activity Summary

Ki 8 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.71 7.705 19.5 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.85 5.85 1400.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.59 5.585 2570.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 4.66 4.59 22000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 19.5 nM 7.71 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(4) dopamine receptor Ki = 20.0 nM 7.7 In vitro binding affinity at human cloned dopamine receptor D4 stably expressed ... 11844688
D(1A) dopamine receptor Ki = 1400.0 nM 5.85 In vitro binding affinity at human cloned dopamine receptor D1 stably expressed ... 11844688
D(3) dopamine receptor Ki = 2570.4 nM 5.59 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(3) dopamine receptor Ki = 2600.0 nM 5.58 In vitro binding affinity at human cloned dopamine receptor D3 stably expressed ... 11844688
D(2) dopamine receptor Ki = 22000.0 nM 4.66 In vitro binding affinity at human cloned dopamine receptor D2 (short) stably ex... 11844688
D(2) dopamine receptor Ki = 27542.29 nM 4.56 Binding affinity to dopamine D2 17266201
D(2) dopamine receptor Ki = 28000.0 nM 4.55 In vitro binding affinity at human cloned dopamine receptor D2 (long) stably exp... 11844688

Literature References

PubMed DOI Target Context # Activities
11844688 10.1016/s0960-894x(01)00814-9 D(2) dopamine receptor 2
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