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Compound Detail

CHEMBL3928983

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O=C(O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3928983
Phase Preclinical
Structure Type MOL
InChI Key MXSZGMLCJHWAHX-DDSJFFGXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
1.45
ALogP
8
HBA
4
HBD
133.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN5O4
MW 419.87
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.35

Activity Summary

Ki 3 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.83 5.83 1480.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.59 5.59 2580.0 1
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 5.22 5.22 5980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 1480.0 nM 5.83 Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes ... 27933810
5-hydroxytryptamine receptor 2C Ki = 2580.0 nM 5.59 Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell ... 27933810
Transmembrane domain-containing protein TMIGD3 Ki = 5980.0 nM 5.22 Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... 27933810

Literature References

PubMed DOI Target Context # Activities
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2B 2
33031923 10.1016/j.bmcl.2020.127599 Unchecked 2
33031923 10.1016/j.bmcl.2020.127599 Vero 76 2
33031923 10.1016/j.bmcl.2020.127599 Enterovirus A71 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2C 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2A 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 7 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 3A 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 6 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1B 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 4 1
27933810 10.1021/acs.jmedchem.6b01183 Adenosine receptor A1 1
27933810 10.1021/acs.jmedchem.6b01183 Adenosine receptor A2a 1
27933810 10.1021/acs.jmedchem.6b01183 Transmembrane domain-containing protein TMIGD3 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 5A 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1E 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1D 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine