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Compound Detail

CHEMBL91310

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C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91310
Phase Preclinical
Structure Type MOL
InChI Key NBFZVLQBKCNVGZ-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.81
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2
MW 302.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.19

Activity Summary

Ki 6 meas. best 8.33
IC50 3 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 Ki 8.33 8.33 4.7 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.96 7.96 11.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.75 7.75 18.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 7.68 7.68 21.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 7.51 7.51 31.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.33 7.33 47.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.24 7.24 57.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 6.82 6.82 150.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.52 6.52 305.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 4.7 nM 8.33 Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H... 8064797
5-hydroxytryptamine receptor 2A Ki = 11.0 nM 7.96 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
5-hydroxytryptamine receptor 2C Ki = 18.0 nM 7.75 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
D(1A) dopamine receptor IC50 = 21.0 nM 7.68 Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain 1967652
Serotonin 3 (5-HT3) receptor Ki = 31.0 nM 7.51 Affinity was evaluated by inhibition of [3H]GR-65630 binding to NG108-15 cell tr... 8064797
D(4) dopamine receptor Ki = 47.0 nM 7.33 Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran... 8064797
D(2) dopamine receptor Ki = 57.0 nM 7.24 Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans... 8064797
Muscarinic acetylcholine receptor IC50 = 150.0 nM 6.82 Binding affinity was determined against Muscarinic acetylcholine receptor using ... 1967652
D(2) dopamine receptor IC50 = 305.0 nM 6.52 Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain 1967652

Literature References

PubMed DOI Target Context # Activities
8064797 10.1021/jm00043a008 Unchecked 2
8064797 10.1021/jm00043a008 D(1A) dopamine receptor 1
8064797 10.1021/jm00043a008 D(2) dopamine receptor 1
8064797 10.1021/jm00043a008 D(4) dopamine receptor 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2A 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2C 1
8064797 10.1021/jm00043a008 Serotonin 3 (5-HT3) receptor 1
8064797 10.1021/jm00043a008 Dopamine receptors; D2 & D4 1
1967652 10.1021/jm00164a053 Muscarinic acetylcholine receptor 1
1967652 10.1021/jm00164a053 D(1A) dopamine receptor 1
1967652 10.1021/jm00164a053 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine