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Compound Detail

CHEMBL1616116

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Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1616116
Phase Preclinical
Structure Type MOL
InChI Key KABDATZAOUSYES-UHFFFAOYSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
2.66
ALogP
4
HBA
1
HBD
55.0
PSA (Ų)
0.94
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 C17H20N4
MW 280.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.75

Activity Summary

Ki 15 meas. best 8.28
EC50 1 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.28 7.67 5.2 3
D(4) dopamine receptor
CHEMBL219
 EC50 6.69 6.69 205.0 1
Unchecked
CHEMBL612545
 Ki 6.44 5.6892 363.1 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 5.2 nM 8.28 Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells ass... 33422983
D(4) dopamine receptor Ki = 42.66 nM 7.37 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
D(4) dopamine receptor Ki = 43.7 nM 7.36 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
D(4) dopamine receptor EC50 = 205.0 nM 6.69 Agonist activity at human D4R 33422983
Unchecked Ki = 363.08 nM 6.44 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
Unchecked Ki = 376.0 nM 6.42 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
Unchecked Ki = 794.33 nM 6.1 Displacement of 3H-N-Methylspiperone from DRD4 L3.28F mutant in human HEK293T ce... 29051383
Unchecked Ki = 806.0 nM 6.09 Displacement of 3H-N-Methylspiperone from DRD4 L3.28F mutant in human HEK293T ce... 29051383
Unchecked Ki = 1778.28 nM 5.75 Displacement of 3H-N-Methylspiperone from DRD2 F3.28L mutant in human HEK293T ce... 29051383
Unchecked Ki = 1863.0 nM 5.73 Displacement of 3H-N-Methylspiperone from DRD2 F3.28L mutant in human HEK293T ce... 29051383
Unchecked Ki = 4292.0 nM 5.37 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V mutant in human HEK293T ce... 29051383
Unchecked Ki = 4265.8 nM 5.37 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V mutant in human HEK293T ce... 29051383
Unchecked Ki = 4466.84 nM 5.35 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F mutant in human HEK293T ce... 29051383
Unchecked Ki = 5264.0 nM 5.28 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F mutant in human HEK293T ce... 29051383
Unchecked Ki = 6309.57 nM 5.2 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V / L3.28F mutant in human H... 29051383
Unchecked Ki = 6820.0 nM 5.17 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V / L3.28F mutant in human H... 29051383

Literature References

PubMed DOI Target Context # Activities
29051383 10.1126/science.aan5468 Unchecked 13
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29051383 10.1126/science.aan5468 D(4) dopamine receptor 2
33422983 10.1016/j.ejmech.2020.113141 D(2) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine