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Compound Detail

CHEMBL98299

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Cn1ncnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98299
Phase Preclinical
Structure Type MOL
InChI Key CLSRMUGSDHADPG-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.77
ALogP
6
HBA
1
HBD
71.2
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 C27H30FN7O
MW 487.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.42

Activity Summary

Ki 6 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.35 9.35 0.5 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 8.19 8.19 6.5 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.05 8.05 9.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.96 7.96 11.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.22 7.22 60.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.45 nM 9.35 Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren... 12519065
5-hydroxytryptamine receptor 1B Ki = 6.5 nM 8.19 Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
5-hydroxytryptamine receptor 2A Ki = 9.0 nM 8.05 Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta... 12519065
5-hydroxytryptamine receptor 1A Ki = 11.0 nM 7.96 Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
D(2) dopamine receptor Ki = 60.0 nM 7.22 Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece... 12519065
5-hydroxytryptamine receptor 2C Ki = 190.0 nM 6.72 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