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Compound Detail

CHEMBL103772

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c1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103772
Phase Preclinical
Structure Type MOL
InChI Key OTVQCHUIPJYASM-UHFFFAOYSA-N

Known Names

[3H]NGD-941
5
Targets
26
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

320.4
MW (Da)
2.19
ALogP
5
HBA
1
HBD
60.9
PSA (Ų)
0.80
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 C18H20N6
MW 320.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.73

Activity Summary

Ki 26 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.68 6.8227 2.1 15
D(4) dopamine receptor
CHEMBL219
 Ki 8.44 8.4175 3.6 4
D(2) dopamine receptor
CHEMBL217
 Ki 7.44 6.045 36.1 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.75 6.745 180.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.1 nM 8.68 Inhibition of human dopamine D4.7 receptor 28489950
Unchecked Ki = 2.2 nM 8.66 Inhibition of human dopamine D4.4 receptor 28489950
D(4) dopamine receptor Ki = 3.6 nM 8.44 Binding affinity towards human dopamine receptor D4 11170639
D(4) dopamine receptor Ki = 3.631 nM 8.44 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
D(4) dopamine receptor Ki = 3.8 nM 8.42 Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radi... 9016321
Unchecked Ki = 4.2 nM 8.38 Inhibition of human dopamine D4.2 receptor 28489950
D(4) dopamine receptor Ki = 4.29 nM 8.37 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
D(2) dopamine receptor Ki = 36.1 nM 7.44 Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane a... 29051383
Unchecked Ki = 128.0 nM 6.89 Displacement of 3H-N-Methylspiperone from DRD4 L3.28F mutant in human HEK293T ce... 29051383
Unchecked Ki = 128.82 nM 6.89 Displacement of 3H-N-Methylspiperone from DRD4 L3.28F mutant in human HEK293T ce... 29051383
5-hydroxytryptamine receptor 1A Ki = 180.0 nM 6.75 Inhibition of serotonin 5-HT1A receptor (unknown origin) 28489950
5-hydroxytryptamine receptor 1A Ki = 181.0 nM 6.74 Binding affinity against 5-hydroxytryptamine 1A receptor 9016321
Unchecked Ki = 275.42 nM 6.56 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V / L3.28F mutant in human H... 29051383
Unchecked Ki = 280.0 nM 6.55 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V / L3.28F mutant in human H... 29051383
Unchecked Ki = 332.0 nM 6.48 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V mutant in human HEK293T ce... 29051383
Unchecked Ki = 331.13 nM 6.48 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V mutant in human HEK293T ce... 29051383
Unchecked Ki = 394.0 nM 6.41 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F mutant in human HEK293T ce... 29051383
Unchecked Ki = 389.05 nM 6.41 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F mutant in human HEK293T ce... 29051383
Unchecked Ki = 579.0 nM 6.24 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
Unchecked Ki = 575.44 nM 6.24 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383

Literature References

PubMed DOI Target Context # Activities
29051383 10.1126/science.aan5468 Unchecked 13
28489950 10.1021/acs.jmedchem.7b00151 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29051383 10.1126/science.aan5468 D(4) dopamine receptor 2
29051383 10.1126/science.aan5468 D(2) dopamine receptor 2
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 3A 1
28489950 10.1021/acs.jmedchem.7b00151 D(1A) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 Histamine H3 receptor 1
28489950 10.1021/acs.jmedchem.7b00151 Neuropeptide Y receptor type 1 1
28489950 10.1021/acs.jmedchem.7b00151 Glutamate [NMDA] receptor 1
28489950 10.1021/acs.jmedchem.7b00151 Adrenergic receptor alpha-2 1
28489950 10.1021/acs.jmedchem.7b00151 Adrenergic receptor alpha-1 1
28489950 10.1021/acs.jmedchem.7b00151 Histamine H1 receptor 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 2A 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 1A 1
28489950 10.1021/acs.jmedchem.7b00151 D(2) dopamine receptor 1
9016321 10.1021/jm960637m 5-hydroxytryptamine receptor 1A 1
9016321 10.1021/jm960637m D(4) dopamine receptor 1
9016321 10.1021/jm960637m D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine