Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL494675

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc(-c2ccccc2N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494675
Phase Preclinical
Structure Type MOL
InChI Key RKRVRTJVCWZOQS-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
2.76
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.87
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 C16H18N2
MW 238.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.55

Activity Summary

Ki 8 meas. best 8.85
IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.85 8.85 1.4 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.23 7.23 59.1 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 7.12 7.12 76.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.0 7.0 99.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 6.28 6.28 531.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.22 6.22 596.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.92 5.92 1190.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1566.67 ng.hr.mL-1 Mus musculus
Cmax 0.41 ug/g Mus musculus
T1/2 1.45 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 1.4 nM 8.85 Displacement of [3H]-5-CT from human cloned 5HT7 receptor 22738316
5-hydroxytryptamine receptor 7 Ki = 1.4 nM 8.85 Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in cell ... 30568756
Adrenergic receptor alpha-1 Ki = 59.1 nM 7.23 Displacement of [3H]prazoin from rat cerebral cortex adrenergic alpha1 receptor 22738316
5-hydroxytryptamine receptor 5A Ki = 76.0 nM 7.12 Displacement of [3H]LSD from human recombinant 5-HT5A receptor expressed in cell... 30568756
5-hydroxytryptamine receptor 1A Ki = 99.0 nM 7.0 Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor 22738316
5-hydroxytryptamine receptor 1A Ki = 99.0 nM 7.0 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 30568756
5-hydroxytryptamine receptor 7 IC50 = 531.0 nM 6.28 Antagonist activity at human 5HT7A receptor expressed in human HeLa cells assess... 22738316
5-hydroxytryptamine receptor 6 Ki = 596.0 nM 6.22 Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cell ... 30568756
5-hydroxytryptamine receptor 2A Ki = 1190.0 nM 5.92 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 30568756

Literature References

PubMed DOI Target Context # Activities
22738316 10.1021/jm3003679 5-hydroxytryptamine receptor 7 8
18800769 10.1021/jm800615e Mus musculus 3
22738316 10.1021/jm3003679 Adrenergic receptor alpha-1 1
22738316 10.1021/jm3003679 5-hydroxytryptamine receptor 1A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 5A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 2A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 1A 1
30568756 10.1039/C8MD00313K D(2) dopamine receptor 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 7 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine