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Compound Detail

CHEMBL4743059

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CC(C)[C@@H](Nc1nc(I)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 CHEMBL4743059
Phase Preclinical
Structure Type MOL
InChI Key QRTOZRNSWLTZJK-XRPRFISDSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
1.55
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26IN5O3
MW 499.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.69

Activity Summary

Ki 8 meas. best 7.51
EC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.51 7.51 30.7 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.09 6.9833 81.3 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.77 6.2833 170.0 3
Adenosine receptor A3
CHEMBL256
 Ki 4.93 4.93 11700.0 1
Enterovirus A71
CHEMBL612436
 EC50 4.75 4.725 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 30.7 nM 7.51 Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 c... 37562117
5-hydroxytryptamine receptor 2B Ki = 81.9 nM 7.09 Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... 37562117
5-hydroxytryptamine receptor 2B Ki = 81.28 nM 7.09 Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... 37562117
5-hydroxytryptamine receptor 2B Ki = 170.0 nM 6.77 Binding affinity to 5HT2B (unknown origin) 33031923
5-hydroxytryptamine receptor 2C Ki = 170.0 nM 6.77 Binding affinity to 5HT2C (unknown origin) 33031923
5-hydroxytryptamine receptor 2C Ki = 904.0 nM 6.04 Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293... 37562117
5-hydroxytryptamine receptor 2C Ki = 912.01 nM 6.04 Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293... 37562117
Adenosine receptor A3 Ki = 11700.0 nM 4.93 Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as... 37562117
Enterovirus A71 EC50 = 18000.0 nM 4.75 Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... 33031923
Enterovirus A71 EC50 = 20000.0 nM 4.7 Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... 33031923

Literature References

PubMed DOI Target Context # Activities
33031923 10.1016/j.bmcl.2020.127599 Enterovirus A71 2
33031923 10.1016/j.bmcl.2020.127599 Vero 76 2
33031923 10.1016/j.bmcl.2020.127599 Unchecked 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2B 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2C 2
33031923 10.1016/j.bmcl.2020.127599 5-hydroxytryptamine receptor 2B 1
33031923 10.1016/j.bmcl.2020.127599 5-hydroxytryptamine receptor 2C 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2A 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A1 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A2a 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine