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Compound Detail

CHEMBL378515

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COc1ccccc1N1CCN(Cc2cn3nc(Cl)ccc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378515
Phase Preclinical
Structure Type MOL
InChI Key GSYFEKZSWFXBAB-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

357.9
MW (Da)
2.71
ALogP
6
HBA
0
HBD
45.9
PSA (Ų)
0.72
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 C18H20ClN5O
MW 357.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.08

Activity Summary

Ki 8 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.8 8.8 1.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.62 7.62 24.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.19 7.19 64.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.1 7.06 79.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.85 5.85 1400.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.47 5.47 3400.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... 16789750
5-hydroxytryptamine receptor 1A Ki = 24.0 nM 7.62 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane 16789750
Adrenergic receptor alpha-1 Ki = 64.0 nM 7.19 Displacement of [3H]prazosin from porcine Adrenergic alpha-1 receptor in porcine... 16789750
D(2) dopamine receptor Ki = 79.0 nM 7.1 Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell... 16789750
D(2) dopamine receptor Ki = 96.0 nM 7.02 Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell ... 16789750
D(3) dopamine receptor Ki = 1400.0 nM 5.85 Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membra... 16789750
5-hydroxytryptamine receptor 2A Ki = 3400.0 nM 5.47 Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane 16789750
D(1A) dopamine receptor Ki = 7700.0 nM 5.11 Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal memb... 16789750

Literature References

PubMed DOI Target Context # Activities
16789750 10.1021/jm060166w D(4) dopamine receptor 4
16789750 10.1021/jm060166w Dopamine receptors; D2 & D4 2
16789750 10.1021/jm060166w D(2) dopamine receptor 2
16789750 10.1021/jm060166w Unchecked 1
16789750 10.1021/jm060166w Adrenergic receptor alpha-1 1
16789750 10.1021/jm060166w 5-hydroxytryptamine receptor 2A 1
16789750 10.1021/jm060166w 5-hydroxytryptamine receptor 1A 1
16789750 10.1021/jm060166w D(3) dopamine receptor 1
16789750 10.1021/jm060166w D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine