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Compound Detail

CHEMBL420997

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Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420997
Phase Preclinical
Structure Type MOL
InChI Key FVDPLVKCBNWFME-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.66
ALogP
6
HBA
0
HBD
62.7
PSA (Ų)
0.46
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 C25H25FN6
MW 428.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.49

Activity Summary

Ki 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 9.0 9.0 1.0 1
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 8.49 8.49 3.2 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.2 8.2 6.3 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 8.05 8.05 9.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.8 6.8 160.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.47 6.47 340.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.04 6.04 920.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.92 5.92 1200.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.99 nM 9.0 Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor e... 12519065
Alpha-1B adrenergic receptor Ki = 3.2 nM 8.49 Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ... 12519065
Adrenergic receptor alpha-1 Ki = 6.3 nM 8.2 Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren... 12519065
Alpha-1D adrenergic receptor Ki = 9.0 nM 8.05 Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr... 12519065
5-hydroxytryptamine receptor 1A Ki = 160.0 nM 6.8 Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
5-hydroxytryptamine receptor 1B Ki = 340.0 nM 6.47 Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
D(4) dopamine receptor Ki = 920.0 nM 6.04 Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expres... 12519065
D(3) dopamine receptor Ki = 1200.0 nM 5.92 Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine rece... 12519065
5-hydroxytryptamine receptor 2A Ki = 1200.0 nM 5.92 Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta... 12519065

Literature References

PubMed DOI Target Context # Activities
12519065 10.1021/jm020938y Adrenergic receptor alpha-1 1
12519065 10.1021/jm020938y Alpha-1A adrenergic receptor 1
12519065 10.1021/jm020938y Alpha-1B adrenergic receptor 1
12519065 10.1021/jm020938y Alpha-1D adrenergic receptor 1
12519065 10.1021/jm020938y D(1A) dopamine receptor 1
12519065 10.1021/jm020938y D(2) dopamine receptor 1
12519065 10.1021/jm020938y D(3) dopamine receptor 1
12519065 10.1021/jm020938y D(4) 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