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Compound Detail

CHEMBL3931747

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OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H](C4CCC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3931747
Phase Preclinical
Structure Type MOL
InChI Key YLEQGEOHZFVIAR-OHTVDBCQSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
1.75
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.53
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 C20H26ClN5O3
MW 419.91
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.47

Activity Summary

Ki 5 meas. best 7.11
EC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.11 7.11 77.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.84 6.84 144.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.57 6.57 270.0 1
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 5.46 5.46 3470.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.41 5.41 3940.0 1
Enterovirus A71
CHEMBL612436
 EC50 5.1 4.95 8000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 77.0 nM 7.11 Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes ... 27933810
Adenosine receptor A1 Ki = 144.0 nM 6.84 Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expr... 27933810
5-hydroxytryptamine receptor 2C Ki = 270.0 nM 6.57 Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell ... 27933810
Transmembrane domain-containing protein TMIGD3 Ki = 3470.0 nM 5.46 Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... 27933810
Adenosine receptor A2a Ki = 3940.0 nM 5.41 Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxami... 27933810
Enterovirus A71 EC50 = 8000.0 nM 5.1 Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... 33031923
Enterovirus A71 EC50 = 16000.0 nM 4.8 Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... 33031923

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 1A 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 1B 1

Data from ChEMBL 36 via Core Engine