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Compound Detail

CHEMBL4207884

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Clc1ccc(-c2n[nH]c3c2CCNCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207884
Phase Preclinical
Structure Type MOL
InChI Key XUSGHUMBOMVJHS-UHFFFAOYSA-N
7
Targets
13
Activities
3
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

247.7
MW (Da)
2.42
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14ClN3
MW 247.73
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.27

Activity Summary

Ki 9 meas. best 7.52
EC50 2 meas. best 6.79
IC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.52 7.5133 30.0 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 6.79 6.79 162.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.73 6.73 187.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.61 6.61 248.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.1 6.1 799.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.87 5.87 1366.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.67 5.67 2112.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.11 5.11 7762.5 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5210.48 ng.hr.mL-1 Mus musculus
AUC 4897.5 ng.hr.mL-1 Mus musculus
AUC 64319.56 ng.hr.mL-1 Mus musculus
AUC 53688.13 ng.hr.mL-1 Mus musculus
CL 16.0 mL.min-1.kg-1 Mus musculus
Cmax 8872.56 nM Mus musculus
Cmax 47551.77 nM Mus musculus
F 90.79 % Mus musculus
MRT 2.5 hr Mus musculus
T1/2 1.78 hr Mus musculus
T1/2 2.77 hr Mus musculus
Tmax 0.11 hr Mus musculus
Tmax 1.37 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 30.0 nM 7.52 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 7 Ki = 30.0 nM 7.52 Measurement of Binding Affinity for Serotonin 5-HT7 Receptor: Human gene recombi... -
5-hydroxytryptamine receptor 7 Ki = 31.62 nM 7.5 Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 2B Ki = 100.0 nM 7.0 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 EC50 = 162.18 nM 6.79 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 7 EC50 = 162.0 nM 6.79 Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unkno... 30028132
5-hydroxytryptamine receptor 2A Ki = 187.0 nM 6.73 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 6 Ki = 248.0 nM 6.61 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cell membrane... 30028132
5-hydroxytryptamine receptor 2C Ki = 799.0 nM 6.1 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 1E Ki = 1366.0 nM 5.87 Displacement of [3H]LSD from human 5-HT1E receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 1D Ki = 2112.0 nM 5.67 Displacement of [3H]LSD from human 5-HT1D receptor expressed in HEK cell membran... 30028132
5-hydroxytryptamine receptor 7 IC50 = 7762.47 nM 5.11 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 30028132
5-hydroxytryptamine receptor 7 IC50 = 7788.0 nM 5.11 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 30028132

Literature References

PubMed DOI Target Context # Activities
30028132 10.1021/acs.jmedchem.8b00642 Mus musculus 19
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 7 10
30028132 10.1021/acs.jmedchem.8b00642 Unchecked 6
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 5A 1
30028132 10.1021/acs.jmedchem.8b00642 ADMET 1
30028132 10.1021/acs.jmedchem.8b00642 Cytochrome P450 3A4 1
30028132 10.1021/acs.jmedchem.8b00642 Cytochrome P450 2D6 1
30028132 10.1021/acs.jmedchem.8b00642 Cytochrome P450 2C19 1
30028132 10.1021/acs.jmedchem.8b00642 Cytochrome P450 2C9 1
30028132 10.1021/acs.jmedchem.8b00642 Cytochrome P450 1A2 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 6 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 4 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 3A 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 2C 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 2B 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 2A 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 1E 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 1D 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 1B 1
30028132 10.1021/acs.jmedchem.8b00642 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine