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Compound Detail

CHEMBL63329

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Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63329
Phase Preclinical
Structure Type MOL
InChI Key MMCMKWDIEUZMQB-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
2.77
ALogP
5
HBA
1
HBD
43.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5
MW 307.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.73

Activity Summary

Ki 12 meas. best 7.68
IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 7.68 7.68 21.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.44 7.44 36.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.43 7.43 37.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 7.32 7.32 48.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.03 7.03 94.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.97 6.97 108.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.4 6.4 398.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.28 6.28 530.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.23 5.23 5940.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.05 6309.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 21.0 nM 7.68 Binding affinity of [3H]spiperone towards Dopamine receptor D4 expressed in cult... 8691438
D(4) dopamine receptor Ki = 36.0 nM 7.44 In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 ... 12408724
5-hydroxytryptamine receptor 2A Ki = 37.0 nM 7.43 In vitro binding affinity at serotonin 5-hydroxytryptamine 2A receptor in rat co... 12408724
Muscarinic acetylcholine receptor Ki = 48.0 nM 7.32 In vitro binding affinity against Muscarinic acetylcholine receptors in rat brai... 8101877
Serotonin 2 (5-HT2) receptor Ki = 94.0 nM 7.03 Binding affinity of [3H]ketanserin towards 5-hydroxytryptamine 2 receptor in clo... 8691438
Serotonin 2 (5-HT2) receptor Ki = 94.0 nM 7.03 In vitro binding affinity against rat 5-hydroxytryptamine 2 receptor. 8101877
Adrenergic receptor alpha-1 Ki = 108.0 nM 6.97 In vitro binding affinity at Alpha-1 adrenergic receptor in rat cortical tissues 12408724
D(1A) dopamine receptor Ki = 398.0 nM 6.4 Binding affinity of [3H]SCH-23,390 towards Dopamine receptor D1 in cloned mammal... 8691438
D(1A) dopamine receptor Ki = 398.0 nM 6.4 In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue 8101877
D(2) dopamine receptor Ki = 530.0 nM 6.28 Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian... 8691438
D(2) dopamine receptor Ki = 530.0 nM 6.28 In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue. 8101877
D(2) dopamine receptor Ki = 5940.0 nM 5.23 In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9... 12408724
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 2
8101877 10.1021/jm00067a009 D(2) dopamine receptor 1
17417631 10.1038/nchembio873 Unchecked 1
8101877 10.1021/jm00067a009 Dopamine receptors; D1 & D2 1
8101877 10.1021/jm00067a009 Unchecked 1
8101877 10.1021/jm00067a009 Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 1
8101877 10.1021/jm00067a009 Rattus norvegicus 1
8101877 10.1021/jm00067a009 Muscarinic acetylcholine receptor 1
8101877 10.1021/jm00067a009 Serotonin 2 (5-HT2) receptor 1
8101877 10.1021/jm00067a009 D(1A) dopamine receptor 1
12408724 10.1021/jm0104825 D(4) dopamine receptor 1
8691438 10.1021/jm960084f Serotonin 2 (5-HT2) receptor 1
8691438 10.1021/jm960084f D(4) dopamine receptor 1
8691438 10.1021/jm960084f D(2) dopamine receptor 1
8691438 10.1021/jm960084f D(1A) dopamine receptor 1
12408724 10.1021/jm0104825 Dopamine receptors; D2 & D4 1
12408724 10.1021/jm0104825 Unchecked 1
12408724 10.1021/jm0104825 Adrenergic receptor alpha-1 1
12408724 10.1021/jm0104825 5-hydroxytryptamine receptor 2A 1
12408724 10.1021/jm0104825 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine