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

CHEMBL4868035

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(-c2n[nH]cc2N2CCCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868035
Phase Preclinical
Structure Type MOL
InChI Key PASQZXJWBXINCO-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
1.88
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N4
MW 242.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.21

Activity Summary

Ki 6 meas. best 6.41
IC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.41 6.41 389.1 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.81 5.81 1546.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.68 5.68 2097.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.46 5.46 3482.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.2 5.2 6264.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.16 5.16 6964.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 392.0 nM 6.41 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 7 Ki = 389.05 nM 6.41 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 2B Ki = 1546.0 nM 5.81 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 3A Ki = 2097.0 nM 5.68 Binding affinity to 5HT3 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 6 Ki = 3482.0 nM 5.46 Binding affinity to 5HT6 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 6264.0 nM 5.2 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 6309.57 nM 5.2 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 1A Ki = 6964.0 nM 5.16 Binding affinity to 5HT1A receptor (unknown origin) 34519505

Literature References

PubMed DOI Target Context # Activities
34519505 10.1021/acs.jmedchem.1c01093 Unchecked 11
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 7 6
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1B 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1D 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1E 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2B 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2C 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 3A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 4 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 5A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine