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Compound Detail

CHEMBL330171

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CCn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330171
Phase Preclinical
Structure Type MOL
InChI Key NEBSYJAENXRLFM-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
4.25
ALogP
6
HBA
1
HBD
71.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32FN7O
MW 501.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.35

Activity Summary

Ki 6 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.36 8.36 4.4 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.68 7.68 21.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.43 7.43 37.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.07 7.07 86.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.68 6.68 208.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.56 6.56 273.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 4.4 nM 8.36 Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren... 12519065
5-hydroxytryptamine receptor 2A Ki = 21.0 nM 7.68 Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta... 12519065
5-hydroxytryptamine receptor 2C Ki = 37.0 nM 7.43 Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C recepto... 12519065
D(2) dopamine receptor Ki = 86.0 nM 7.07 Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece... 12519065
5-hydroxytryptamine receptor 1B Ki = 208.0 nM 6.68 Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
5-hydroxytryptamine receptor 1A Ki = 273.0 nM 6.56 Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami... 12519065

Literature References

PubMed DOI Target Context # Activities
12519065 10.1021/jm020938y Adrenergic receptor alpha-1 1
12519065 10.1021/jm020938y D(2) dopamine receptor 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 1A 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 1B 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 2A 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine