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Compound Detail

CHEMBL2179583

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CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179583
Phase Preclinical
Structure Type MOL
InChI Key SOPZQKVIRRZVRV-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
8
PK Parameters
11
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.33
ALogP
7
HBA
2
HBD
88.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33FN4O4
MW 448.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

EC50 7 meas. best 9.42
Ki 7 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
 EC50 9.42 9.1 0.4 4
5-hydroxytryptamine receptor 4
CHEMBL4317
 EC50 9.05 8.9567 0.9 3
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 8.82 8.82 1.5 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 8.77 8.425 1.7 4
Unchecked
CHEMBL612545
 Ki 8.72 8.57 1.9 2

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
CL 45.2 mL.min-1.kg-1 Rattus norvegicus
CL 40.0 mL.min-1.kg-1 Canis lupus familiaris
CL 24.3 mL.min-1.kg-1 Homo sapiens
CL 12.6 mL.min-1.kg-1 Rattus norvegicus
CL 5.6 mL.min-1.kg-1 Canis lupus familiaris
F 100.0 % Canis lupus familiaris
F 40.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 EC50 = 0.38 nM 9.42 Agonist activity at human 5HT4A receptor expressed in HEK293 cells assessed as i... 22974325
5-hydroxytryptamine receptor 4 EC50 = 0.9 nM 9.05 Agonist activity at rat 5HT4S receptor expressed in HEK293 cells assessed as inc... 22974325
5-hydroxytryptamine receptor 4 EC50 = 0.9 nM 9.05 Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as c... 22974325
5-hydroxytryptamine receptor 4 EC50 = 0.96 nM 9.02 Agonist activity at rat 5HT4L receptor expressed in HEK293 cells assessed as inc... 22974325
5-hydroxytryptamine receptor 4 EC50 = 0.98 nM 9.01 Agonist activity at human 5HT4E receptor expressed in HEK293 cells assessed as i... 22974325
5-hydroxytryptamine receptor 4 EC50 = 1.2 nM 8.92 Agonist activity at human 5HT4B receptor expressed in HEK293 cells assessed as i... 22974325
5-hydroxytryptamine receptor 4 Ki = 1.5 nM 8.82 Displacement of [3H]GR113808 from 5HT4 receptor in rat striatal membrane after 3... 22974325
5-hydroxytryptamine receptor 4 EC50 = 1.59 nM 8.8 Agonist activity at rat 5HT4E receptor expressed in HEK293 cells assessed as inc... 22974325
5-hydroxytryptamine receptor 4 Ki = 1.7 nM 8.77 Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells... 22974325
Unchecked Ki = 1.9 nM 8.72 Displacement of [3H]GR113808 from 5HT4 receptor in monkey striatal membrane afte... 22974325
Unchecked Ki = 3.8 nM 8.42 Displacement of [3H]GR113808 from 5HT4 receptor in dog striatal membrane after 3... 22974325
5-hydroxytryptamine receptor 4 Ki = 4.4 nM 8.36 Displacement of [3H]GR113808 from human 5HT4A receptor expressed in HEK293 cells... 22974325
5-hydroxytryptamine receptor 4 Ki = 4.9 nM 8.31 Displacement of [3H]GR113808 from human 5HT4E receptor expressed in CHO cells af... 22974325
5-hydroxytryptamine receptor 4 Ki = 5.5 nM 8.26 Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells... 22974325

Literature References

PubMed DOI Target Context # Activities
22974325 10.1021/jm300953p 5-hydroxytryptamine receptor 4 20
22974325 10.1021/jm300953p Rattus norvegicus 10
22974325 10.1021/jm300953p Canis familiaris 6
22974325 10.1021/jm300953p Nucleic Acid 2
22974325 10.1021/jm300953p Plasma 2
22974325 10.1021/jm300953p Liver microsomes 2
22974325 10.1021/jm300953p ADMET 2
22974325 10.1021/jm300953p Unchecked 2
22974325 10.1021/jm300953p Brain 1
22974325 10.1021/jm300953p MDCK 1
22974325 10.1021/jm300953p Liver 1

Data from ChEMBL 36 via Core Engine