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Compound Detail

CHEMBL330603

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Cn1nnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330603
Phase Preclinical
Structure Type MOL
InChI Key KZPAEJGLSCXYBV-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.16
ALogP
7
HBA
1
HBD
84.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29FN8O
MW 488.57
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.76

Activity Summary

Ki 6 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.89 8.89 1.3 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.96 7.96 11.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.7 7.7 20.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.29 7.29 51.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 1.3 nM 8.89 Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren... 12519065
5-hydroxytryptamine receptor 2A Ki = 11.0 nM 7.96 Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta... 12519065
D(2) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece... 12519065
5-hydroxytryptamine receptor 1B Ki = 20.0 nM 7.7 Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
5-hydroxytryptamine receptor 1A Ki = 51.0 nM 7.29 Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
5-hydroxytryptamine receptor 2C Ki = 180.0 nM 6.75 Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C recepto... 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