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Compound Detail

CHEMBL33884

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Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33884
Phase Preclinical
Structure Type MOL
InChI Key MOZPSIXKYJUTKI-UHFFFAOYSA-N
5
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
1.60
ALogP
6
HBA
1
HBD
80.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O4S
MW 393.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

Ki 17 meas. best 10.4
IC50 8 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 10.4 9.6564 0.0 14
5-hydroxytryptamine receptor 4
CHEMBL5017
 Ki 9.96 9.96 0.1 1
5-hydroxytryptamine receptor 4
CHEMBL4317
 Ki 9.82 9.82 0.1 2
5-hydroxytryptamine receptor 4
CHEMBL1875
 IC50 9.68 9.68 0.2 1
Cavia porcellus
CHEMBL369
 IC50 7.89 7.89 13.0 1
5-hydroxytryptamine receptor 4
CHEMBL5017
 IC50 7.89 7.89 13.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.0 7943.3 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 0.03981 nM 10.4 Displacement of [3H]GR113808 from human 5-HT4B receptor expressed in HEK293 cell... 23711770
5-hydroxytryptamine receptor 4 Ki = 0.03981 nM 10.4 Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells 24113240
5-hydroxytryptamine receptor 4 Ki = 0.07413 nM 10.13 Antagonistic activity at human 5HT4 receptor expressed in HEK293 cells 21075638
5-hydroxytryptamine receptor 4 Ki = 0.078 nM 10.11 Binding affinity was determined against cloned 5-hydroxytryptamine 4D receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 0.1 nM 10.0 Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 0.11 nM 9.96 Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum u... 10425096
5-hydroxytryptamine receptor 4 Ki = 0.15 nM 9.82 Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat st... 9046352
5-hydroxytryptamine receptor 4 Ki = 0.15 nM 9.82 Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by ... 9171886
5-hydroxytryptamine receptor 4 Ki = 0.1585 nM 9.8 Binding affinity at 5HT4 receptor 19261477
5-hydroxytryptamine receptor 4 IC50 = 0.21 nM 9.68 Antagonist activity at human 5HT4ER expressed in CHO cells assessed as reduction... 23043420
5-hydroxytryptamine receptor 4 Ki = 0.2512 nM 9.6 Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell ... 25149506
5-hydroxytryptamine receptor 4 Ki = 0.33 nM 9.48 Binding affinity was determined against cloned 5-hydroxytryptamine 4A receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 0.41 nM 9.39 Binding affinity was determined against cloned 5-hydroxytryptamine 4C receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 0.5 nM 9.3 Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells 17676726
5-hydroxytryptamine receptor 4 Ki = 0.5 nM 9.3 Binding affinity to Rluc fused 5HT4 receptor expressed in CHO cells 17676726
5-hydroxytryptamine receptor 4 Ki = 0.53 nM 9.28 Binding affinity was determined against cloned 5-hydroxytryptamine 4B receptor i... 11020291
5-hydroxytryptamine receptor 4 Ki = 0.7 nM 9.15 Binding affinity to YFP fused 5HT4 receptor expressed in CHO cells 17676726
5-hydroxytryptamine receptor 4 Ki = 1.4 nM 8.85 Antagonist activity at 5-HT4 receptor in human HeLa cells assessed as inhibition... 37003157
5-hydroxytryptamine receptor 4 IC50 = 13.0 nM 7.89 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50%... 9046352
Cavia porcellus IC50 = 13.0 nM 7.89 Antagonist activity was calculated as the concentration which produced a 50% red... 9171886

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058564 Fibroblast 7
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
19734910 10.1038/nchembio.215 Plasmodium falciparum 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
11020291 10.1021/jm0009538 5-hydroxytryptamine receptor 4 5
17676726 10.1021/jm070552t 5-hydroxytryptamine receptor 4 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5058564 HEK-293T 5

Data from ChEMBL 36 via Core Engine