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Compound Detail

CHEMBL191226

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O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191226
Phase Preclinical
Structure Type MOL
InChI Key HHOJHFKKQUQMQF-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
2.96
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.38
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 C23H26F3N3O3
MW 449.47
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

Ki 7 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.29 8.29 5.1 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.45 6.45 358.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.17 6.17 670.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.58 5.58 2600.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.35 5.35 4510.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.33 5.33 4680.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 5.13 nM 8.29 Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain ... 16107148
Adrenergic receptor alpha-1 Ki = 358.0 nM 6.45 Inhibition of [3H]prazosin bindign to Adrenergic alpha 1 receptor from rat brain... 16107148
D(2) dopamine receptor Ki = 670.0 nM 6.17 Inhibition of [3H]spiperone binding to Dopamine D2 receptor from rat striatum 16107148
5-hydroxytryptamine receptor 2A Ki = 2600.0 nM 5.58 Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from ra... 16107148
D(1A) dopamine receptor Ki = 4510.0 nM 5.35 Inhibition of [3H]SCH-23,390 binding to Dopamine D1 receptor from rat striatum 16107148
Adrenergic receptor alpha-2 Ki = 4680.0 nM 5.33 Inhibition of [3H]yohimbine binding to Adrenergic receptor alpha 2 receptor from... 16107148
5-hydroxytryptamine receptor 2C Ki = 100000.0 nM 4.0 Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat... 16107148

Literature References

PubMed DOI Target Context # Activities
16107148 10.1021/jm050246k 5-hydroxytryptamine receptor 2A 1
16107148 10.1021/jm050246k 5-hydroxytryptamine receptor 2C 1
16107148 10.1021/jm050246k D(1A) dopamine receptor 1
16107148 10.1021/jm050246k D(2) dopamine receptor 1
16107148 10.1021/jm050246k Adrenergic receptor alpha-1 1
16107148 10.1021/jm050246k Adrenergic receptor alpha-2 1
16107148 10.1021/jm050246k 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine