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Compound Detail

CHEMBL605405

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Cc1ccc2c(c1)c1c(n2/C=C\c2ccccc2)CCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605405
Phase Preclinical
Structure Type MOL
InChI Key XQDRWCFJBHLWPR-RAXLEYEMSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
4.57
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
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 3
Heavy Atoms 23
NP-Likeness -0.33

Activity Summary

Ki 7 meas. best 9.68
IC50 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.68 9.68 0.2 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 9.62 9.62 0.2 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.32 9.32 0.5 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.21 9.21 0.6 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.0 9.0 1.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.85 8.85 1.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.46 7.46 34.7 1
Histamine H1 receptor
CHEMBL231
 IC50 7.16 6.985 70.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 7.06 7.06 87.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 0.2089 nM 9.68 Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO ce... 19945877
Alpha-2A adrenergic receptor Ki = 0.2399 nM 9.62 Displacement of [3H]MK-912 from human recombinant adrenergic alpha2A receptor ex... 19945877
5-hydroxytryptamine receptor 2C Ki = 0.4786 nM 9.32 Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor expressed ... 19945877
5-hydroxytryptamine receptor 6 Ki = 0.6166 nM 9.21 Displacement of [3H]Lysergic acid from human recombinant 5HT6 receptor expressed... 19945877
5-hydroxytryptamine receptor 2A Ki = 1.0 nM 9.0 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed i... 19945877
Alpha-1A adrenergic receptor Ki = 1.413 nM 8.85 Binding affinity to adrenergic alpha1A receptor by radioligand displacement assa... 19945877
D(2) dopamine receptor Ki = 34.67 nM 7.46 Displacement of [3H]Spiperone from human recombinant dopamine D2S receptor expre... 19945877
Histamine H1 receptor IC50 = 70.0 nM 7.16 Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as ... 19945877
5-hydroxytryptamine receptor 6 IC50 = 87.0 nM 7.06 Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells... 19945877
Histamine H1 receptor IC50 = 154.0 nM 6.81 Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as ... 19945877

Literature References

PubMed DOI Target Context # Activities
19945877 10.1016/j.bmcl.2009.11.037 5-hydroxytryptamine receptor 6 2
19945877 10.1016/j.bmcl.2009.11.037 Histamine H1 receptor 2
19945877 10.1016/j.bmcl.2009.11.037 5-hydroxytryptamine receptor 7 1
19945877 10.1016/j.bmcl.2009.11.037 5-hydroxytryptamine receptor 2C 1
19945877 10.1016/j.bmcl.2009.11.037 5-hydroxytryptamine receptor 2A 1
19945877 10.1016/j.bmcl.2009.11.037 D(2) dopamine receptor 1
19945877 10.1016/j.bmcl.2009.11.037 Alpha-2A adrenergic receptor 1
19945877 10.1016/j.bmcl.2009.11.037 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine