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Compound Detail

CHEMBL27251

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CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27251
Phase Preclinical
Structure Type MOL
InChI Key DAKGDRVNCPHAPY-KDOFPFPSSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
2.80
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2
MW 262.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.00

Activity Summary

Ki 14 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.75 7.75 18.0 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.03 7.03 92.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.45 6.45 355.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.44 6.44 360.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.43 6.43 373.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.33 6.33 469.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.65 5.65 2250.0 3
D(2) dopamine receptor
CHEMBL339
 Ki 5.65 5.65 2250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 18.0 nM 7.75 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 18.0 nM 7.75 Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor 10753471
5-hydroxytryptamine receptor 7 Ki = 18.0 nM 7.75 Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CH... 11311055
Sodium-dependent serotonin transporter Ki = 18.0 nM 7.75 Displacement of [3H]5-HT from rat SERT 17228858
Alpha-2A adrenergic receptor Ki = 92.8 nM 7.03 Binding affinity towards Alpha-2 adrenergic receptor 12825922
5-hydroxytryptamine receptor 1A Ki = 355.0 nM 6.45 Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor wh... 10753471
5-hydroxytryptamine receptor 1A Ki = 355.0 nM 6.45 Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor express... 11311055
5-hydroxytryptamine receptor 1A Ki = 360.0 nM 6.44 Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor 17228858
Alpha-1A adrenergic receptor Ki = 373.0 nM 6.43 Binding affinity towards alpha-1-adrenergic receptor 12825922
5-hydroxytryptamine receptor 2A Ki = 469.0 nM 6.33 Binding affinity towards 5-hydroxytryptamine 2A receptor 12825922
D(2) dopamine receptor Ki = 2250.0 nM 5.65 Binding affinity towards Dopamine receptor D2 12825922
D(2) dopamine receptor Ki = 2250.0 nM 5.65 Displacement of [3H]raclopride from human Dopamine receptor D2A 10753471
D(2) dopamine receptor Ki = 2250.0 nM 5.65 Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mou... 11311055
D(2) dopamine receptor Ki = 2250.0 nM 5.65 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858

Literature References

PubMed DOI Target Context # Activities
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 1
12825922 10.1021/jm030030n D(2) dopamine receptor 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 2A 1
12825922 10.1021/jm030030n Alpha-1A adrenergic receptor 1
12825922 10.1021/jm030030n Alpha-2A adrenergic receptor 1
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 7 1
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 1A 1
10753471 10.1021/jm9911433 D(2) dopamine receptor 1
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 7 1
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 1A 1
11311055 10.1021/jm0108505 D(2) dopamine receptor 1
17228858 10.1021/jm060959i D(2) dopamine receptor 1
17228858 10.1021/jm060959i 5-hydroxytryptamine receptor 1A 1
17228858 10.1021/jm060959i Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine