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Compound Detail

CHEMBL3923870

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OC[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 CHEMBL3923870
Phase Preclinical
Structure Type MOL
InChI Key HOGXFHNYQVRCAK-DRYZDSLUSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
1.36
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.54
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 C19H24ClN5O3
MW 405.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.46

Activity Summary

Ki 8 meas. best 7.96
EC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.96 7.805 11.1 2
Adenosine receptor A1
CHEMBL226
 Ki 7.41 7.41 39.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.08 6.775 84.0 2
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 5.8 5.8 1600.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.66 5.66 2200.0 1
Enterovirus A71
CHEMBL612436
 EC50 5.5 5.25 3200.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 11.1 nM 7.96 Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes ... 27933810
5-hydroxytryptamine receptor 2B Ki = 22.3 nM 7.65 Antagonist activity at human 5-HT2BR expressed in Flp-In HEK cells assessed as i... 27933810
Adenosine receptor A1 Ki = 39.0 nM 7.41 Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expr... 27933810
5-hydroxytryptamine receptor 2C Ki = 84.0 nM 7.08 Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell ... 27933810
5-hydroxytryptamine receptor 2C Ki = 337.0 nM 6.47 Antagonist activity at human 5-HT2CR expressed in Flp-In HEK cells assessed as i... 27933810
Transmembrane domain-containing protein TMIGD3 Ki = 1600.0 nM 5.8 Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... 27933810
Adenosine receptor A2a Ki = 2200.0 nM 5.66 Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxami... 27933810
Enterovirus A71 EC50 = 3200.0 nM 5.5 Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... 33031923
Sodium-dependent dopamine transporter Ki = 4800.0 nM 5.32 Inhibition of human dopamine transporter expressed in HEK293 cells assessed as i... 27933810
Enterovirus A71 EC50 = 10000.0 nM 5.0 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 5
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2C 4
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2A 4
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 Adenosine receptor A1 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 Unchecked 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 6 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 4 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 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
33031923 10.1016/j.bmcl.2020.127599 Tacaribe virus 1
27933810 10.1021/acs.jmedchem.6b01183 Sodium-dependent dopamine transporter 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine