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Compound Detail

CHEMBL4877603

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Clc1cccc(-c2n[nH]cc2N2CCCNCC2)c1

Basic Information

ChEMBL ID CHEMBL4877603
Phase Preclinical
Structure Type MOL
InChI Key QYUZYZBBJGTSFR-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

276.8
MW (Da)
2.53
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.89
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 C14H17ClN4
MW 276.77
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.61

Activity Summary

Ki 9 meas. best 8.19
IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
Ki 8.19 8.185 6.5 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
Ki 6.52 6.52 300.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
Ki 6.39 6.39 411.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
Ki 6.38 6.38 416.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
Ki 6.28 6.28 529.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
IC50 6.16 6.16 686.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
Ki 6.05 6.05 894.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
Ki 5.69 5.69 2029.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
Ki 5.41 5.41 3915.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
34519505 10.1021/acs.jmedchem.1c01093 Unchecked 12
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 7 6
34519505 10.1021/acs.jmedchem.1c01093 Mus musculus 3
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 3A 1
34519505 10.1021/acs.jmedchem.1c01093 ADMET 1
34519505 10.1021/acs.jmedchem.1c01093 Cytochrome P450 2C19 1
34519505 10.1021/acs.jmedchem.1c01093 Cytochrome P450 2C9 1
34519505 10.1021/acs.jmedchem.1c01093 Cytochrome P450 1A2 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 6 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 5A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 4 1
34519505 10.1021/acs.jmedchem.1c01093 Cytochrome P450 3A4 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2C 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2B 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1E 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1D 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1B 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1A 1
34519505 10.1021/acs.jmedchem.1c01093 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine