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Compound Detail

CHEMBL1259203

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CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1259203
Phase Preclinical
Structure Type MOL
InChI Key WAWSGWZTHJAPIA-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
5.04
ALogP
4
HBA
0
HBD
34.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23FN4
MW 386.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.01

Activity Summary

Ki 10 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 9.28 9.28 0.5 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 8.72 8.72 1.9 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 8.6 8.6 2.5 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.89 7.89 13.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.8 7.8 16.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.92 6.75 120.0 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0025 - Rattus norvegicus
Fu 0.096 - Homo sapiens
Fu 0.1 - Macaca fascicularis
Fu 0.13 - Macaca mulatta
Fu 0.088 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.52 nM 9.28 Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in B... 20857909
Alpha-1A adrenergic receptor Ki = 0.52 nM 9.28 Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK ... 23218776
Alpha-1B adrenergic receptor Ki = 1.9 nM 8.72 Displacement of [3H]prozosin from hamster cloned alpha-1b receptor 20857909
Alpha-1B adrenergic receptor Ki = 1.9 nM 8.72 Displacement of [3H]prazosine from hamster alpha1B adrenoceptor expressed in Rat... 23218776
Alpha-1D adrenergic receptor Ki = 2.5 nM 8.6 Displacement of [3H]prozosin from rat cloned alpha1d receptor 20857909
Alpha-1D adrenergic receptor Ki = 2.5 nM 8.6 Displacement of [3H]prazosine from rat alpha1D adrenoceptor expressed in CHO cel... 23218776
5-hydroxytryptamine receptor 1B Ki = 13.0 nM 7.89 Displacement of [3H]CT from human 5-HT1B receptor expressed in human HeLa cells ... 23218776
5-hydroxytryptamine receptor 6 Ki = 16.0 nM 7.8 Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells ... 23218776
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO c... 23218776
D(2) dopamine receptor Ki = 260.0 nM 6.58 Displacement of [3H]prozosin from human cloned dopamine D2 receptor expressed in... 20857909

Literature References

PubMed DOI Target Context # Activities
23218776 10.1016/j.bmc.2012.10.049 Plasma 4
23218776 10.1016/j.bmc.2012.10.049 D(2) dopamine receptor 3
23218776 10.1016/j.bmc.2012.10.049 Alpha-1A adrenergic receptor 2
23218776 10.1016/j.bmc.2012.10.049 Alpha-1B adrenergic receptor 2
23218776 10.1016/j.bmc.2012.10.049 Alpha-1D adrenergic receptor 2
23218776 10.1016/j.bmc.2012.10.049 5-hydroxytryptamine receptor 1B 2
23218776 10.1016/j.bmc.2012.10.049 5-hydroxytryptamine receptor 6 2
23218776 10.1016/j.bmc.2012.10.049 Nucleic Acid 2
20857909 10.1021/jm100652h Caco-2 2
23218776 10.1016/j.bmc.2012.10.049 Caco-2 2
23218776 10.1016/j.bmc.2012.10.049 Brain 1
23218776 10.1016/j.bmc.2012.10.049 5-hydroxytryptamine receptor 2A 1
23218776 10.1016/j.bmc.2012.10.049 Unchecked 1
20857909 10.1021/jm100652h No relevant target 1
20857909 10.1021/jm100652h Histamine H1 receptor 1
20857909 10.1021/jm100652h 5-hydroxytryptamine receptor 2C 1
20857909 10.1021/jm100652h D(2) dopamine receptor 1
20857909 10.1021/jm100652h Alpha-1D adrenergic receptor 1
20857909 10.1021/jm100652h Alpha-1B adrenergic receptor 1
20857909 10.1021/jm100652h Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine