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Compound Detail

CHEMBL328187

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Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328187
Phase Preclinical
Structure Type MOL
InChI Key DUTDDZFCPPOWFH-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
2
PK Parameters
20
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 -1.48

Activity Summary

Ki 16 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 8.52 8.52 3.0 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 8.22 8.22 6.0 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 8.07 8.07 8.6 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.02 8.02 9.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.54 7.54 29.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.44 7.44 36.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.96 6.96 110.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.96 6.96 110.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.51 6.51 310.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.51 6.51 310.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.82 5.82 1500.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0081 - Rattus norvegicus
Fu 0.072 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 3.0 nM 8.52 Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in B... 20857909
Alpha-1A adrenergic receptor Ki = 3.0 nM 8.52 Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK ... 23218776
Alpha-1B adrenergic receptor Ki = 6.0 nM 8.22 Displacement of [3H]prozosin from hamster cloned alpha-1b receptor 20857909
Alpha-1B adrenergic receptor Ki = 6.0 nM 8.22 Displacement of [3H]prazosine from hamster alpha1B adrenoceptor expressed in Rat... 23218776
Alpha-1D adrenergic receptor Ki = 8.6 nM 8.07 Displacement of [3H]prozosin from rat cloned alpha1d receptor 20857909
Alpha-1D adrenergic receptor Ki = 8.6 nM 8.07 Displacement of [3H]prazosine from rat alpha1D adrenoceptor expressed in CHO cel... 23218776
Adrenergic receptor alpha-1 Ki = 9.5 nM 8.02 Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren... 12519065
5-hydroxytryptamine receptor 1A Ki = 29.0 nM 7.54 Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
5-hydroxytryptamine receptor 1B Ki = 36.0 nM 7.44 Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami... 12519065
5-hydroxytryptamine receptor 2A Ki = 110.0 nM 6.96 Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta... 12519065
5-hydroxytryptamine receptor 2C Ki = 110.0 nM 6.96 Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO c... 20857909
D(2) dopamine receptor Ki = 310.0 nM 6.51 Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece... 12519065
D(2) dopamine receptor Ki = 310.0 nM 6.51 Displacement of [3H]prozosin from human cloned dopamine D2 receptor expressed in... 20857909
D(2) dopamine receptor Ki = 310.0 nM 6.51 Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO c... 23218776
5-hydroxytryptamine receptor 2C Ki = 1500.0 nM 5.82 Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C recepto... 12519065
Histamine H1 receptor Ki = 1500.0 nM 5.82 Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed i... 20857909

Literature References

PubMed DOI Target Context # Activities
23218776 10.1016/j.bmc.2012.10.049 Caco-2 2
23218776 10.1016/j.bmc.2012.10.049 Nucleic Acid 2
20857909 10.1021/jm100652h 5-hydroxytryptamine receptor 2C 1
23218776 10.1016/j.bmc.2012.10.049 Alpha-1A adrenergic receptor 1
23218776 10.1016/j.bmc.2012.10.049 D(2) dopamine receptor 1
23218776 10.1016/j.bmc.2012.10.049 Unchecked 1
23218776 10.1016/j.bmc.2012.10.049 Alpha-1B adrenergic receptor 1
23218776 10.1016/j.bmc.2012.10.049 Alpha-1D adrenergic receptor 1
23218776 10.1016/j.bmc.2012.10.049 Plasma 1
23218776 10.1016/j.bmc.2012.10.049 Brain 1
20857909 10.1021/jm100652h Histamine H1 receptor 1
12519065 10.1021/jm020938y Adrenergic receptor alpha-1 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
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 2C 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 2A 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 1B 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine