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Compound Detail

CHEMBL3763633

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O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763633
Phase Preclinical
Structure Type MOL
InChI Key XVBMPLSZRRHPOJ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

344.9
MW (Da)
2.29
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClN4O
MW 344.85
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.99

Activity Summary

Ki 7 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.46 7.97 0.3 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.12 7.12 76.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.75 6.465 178.0 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.25 6.25 564.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.344 nM 9.46 Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley ... 28943244
Adrenergic receptor alpha-1 Ki = 76.0 nM 7.12 Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cerebral cor... 28943244
5-hydroxytryptamine receptor 2A Ki = 178.0 nM 6.75 Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley ... 28943244
5-hydroxytryptamine receptor 1A Ki = 334.0 nM 6.48 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain co... 26820556
5-hydroxytryptamine receptor 2C Ki = 564.0 nM 6.25 Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley... 28943244
5-hydroxytryptamine receptor 2A Ki = 664.0 nM 6.18 Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain c... 26820556
D(2) dopamine receptor Ki = 2300.0 nM 5.64 Displacement of [3H]methyl-spiperone from human recombinant dopamine D2 receptor... 28943244

Literature References

PubMed DOI Target Context # Activities
28943244 10.1016/j.bmc.2017.09.018 Mus musculus 14
26820556 10.1016/j.ejmech.2016.01.021 5-hydroxytryptamine receptor 1A 1
26820556 10.1016/j.ejmech.2016.01.021 5-hydroxytryptamine receptor 2A 1
26820556 10.1016/j.ejmech.2016.01.021 5-hydroxytryptamine receptor 2C 1
28943244 10.1016/j.bmc.2017.09.018 5-hydroxytryptamine receptor 1A 1
28943244 10.1016/j.bmc.2017.09.018 5-hydroxytryptamine receptor 2A 1
28943244 10.1016/j.bmc.2017.09.018 5-hydroxytryptamine receptor 2C 1
28943244 10.1016/j.bmc.2017.09.018 Adrenergic receptor alpha-1 1
28943244 10.1016/j.bmc.2017.09.018 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine