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Compound Detail

CHEMBL605081

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Cc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605081
Phase Preclinical
Structure Type MOL
InChI Key KRPHBUMURAALTO-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
4.49
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2
MW 318.46
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

Ki 6 meas. best 9.41
IC50 2 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.41 9.41 0.4 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 9.09 9.09 0.8 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.96 8.96 1.1 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.8 8.8 1.6 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.62 8.62 2.4 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.15 8.15 7.1 1
Histamine H1 receptor
CHEMBL231
 IC50 6.95 6.95 112.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 6.56 6.56 276.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 0.389 nM 9.41 Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO ce... 19945877
Alpha-2A adrenergic receptor Ki = 0.8128 nM 9.09 Displacement of [3H]MK-912 from human recombinant adrenergic alpha2A receptor ex... 19945877
5-hydroxytryptamine receptor 2A Ki = 1.096 nM 8.96 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed i... 19945877
5-hydroxytryptamine receptor 2C Ki = 1.585 nM 8.8 Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor expressed ... 19945877
5-hydroxytryptamine receptor 6 Ki = 2.399 nM 8.62 Displacement of [3H]Lysergic acid from human recombinant 5HT6 receptor expressed... 19945877
Alpha-1A adrenergic receptor Ki = 7.079 nM 8.15 Binding affinity to adrenergic alpha1A receptor by radioligand displacement assa... 19945877
Histamine H1 receptor IC50 = 112.0 nM 6.95 Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as ... 19945877
5-hydroxytryptamine receptor 6 IC50 = 276.0 nM 6.56 Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells... 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 5-hydroxytryptamine receptor 2C 1
19945877 10.1016/j.bmcl.2009.11.037 5-hydroxytryptamine receptor 7 1
19945877 10.1016/j.bmcl.2009.11.037 5-hydroxytryptamine receptor 2A 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
19945877 10.1016/j.bmcl.2009.11.037 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine