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Compound Detail

CHEMBL3905850

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CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3905850
Phase Preclinical
Structure Type MOL
InChI Key PSZUVLHNNPZVCD-XRPRFISDSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
1.60
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 C19H26ClN5O3
MW 407.90
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.53

Activity Summary

EC50 7 meas. best 5.04
Ki 5 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 6.99 6.99 103.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.79 6.79 163.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.72 6.72 190.0 1
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 5.91 5.91 1240.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.66 5.66 2200.0 1
Enterovirus A71
CHEMBL612436
 EC50 5.04 5.04 9100.0 1
Coxsackievirus
CHEMBL613750
 EC50 4.8 4.8 16000.0 2
Poliovirus 1
CHEMBL613556
 EC50 4.57 4.56 27000.0 2
enterovirus D68
CHEMBL613204
 EC50 4.5 4.5 32000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 103.0 nM 6.99 Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expr... 27933810
5-hydroxytryptamine receptor 2B Ki = 163.0 nM 6.79 Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes ... 27933810
5-hydroxytryptamine receptor 2C Ki = 190.0 nM 6.72 Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell ... 27933810
Transmembrane domain-containing protein TMIGD3 Ki = 1240.0 nM 5.91 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 = 9100.0 nM 5.04 Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... 33031923
Coxsackievirus EC50 = 16000.0 nM 4.8 Antiviral activity against Coxsackie virus B3 HA 201 933 infected in Vero 76 cel... 33031923
Coxsackievirus EC50 = 16000.0 nM 4.8 Antiviral activity against Coxsackie virus B3 HA 201 933 infected in Vero 76 cel... 33031923
Poliovirus 1 EC50 = 27000.0 nM 4.57 Antiviral activity against Poliovirus 1 Mahoney infected in monkey Vero 76 cells... 33031923
Poliovirus 1 EC50 = 28000.0 nM 4.55 Antiviral activity against Poliovirus 1 Mahoney infected in monkey Vero 76 cells... 33031923
enterovirus D68 EC50 = 32000.0 nM 4.5 Antiviral activity against Enterovirus D68 US/KY/14-18953 infected in RD cells a... 33031923
enterovirus D68 EC50 = 32000.0 nM 4.5 Antiviral activity against Enterovirus D68 US/KY/14-18953 strain infected in RD ... 33031923

Literature References

PubMed DOI Target Context # Activities
33031923 10.1016/j.bmcl.2020.127599 Unchecked 8
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2C 2
33031923 10.1016/j.bmcl.2020.127599 RD 2
33031923 10.1016/j.bmcl.2020.127599 enterovirus D68 2
33031923 10.1016/j.bmcl.2020.127599 Coxsackievirus 2
33031923 10.1016/j.bmcl.2020.127599 Vero 76 2
33031923 10.1016/j.bmcl.2020.127599 Enterovirus A71 2
33031923 10.1016/j.bmcl.2020.127599 Poliovirus 1 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2B 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2A 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1A 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 3A 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 7 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

Data from ChEMBL 36 via Core Engine