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Compound Detail

CHEMBL3577796

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COc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(C)N3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577796
Phase Preclinical
Structure Type MOL
InChI Key DEEROTSPEVGSRY-UHFFFAOYSA-N
0
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.46
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5O2
MW 361.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

IC50 4 meas.

Literature References

PubMed DOI Target Context # Activities
27046062 10.1021/acs.jmedchem.5b01474 NON-PROTEIN TARGET 4
25856229 10.1021/acs.jmedchem.5b00012 No relevant target 3
27046062 10.1021/acs.jmedchem.5b01474 Unchecked 2
25856229 10.1021/acs.jmedchem.5b00012 Influenza A virus 1
25856229 10.1021/acs.jmedchem.5b00012 PA/PB1 1
25856229 10.1021/acs.jmedchem.5b00012 HEK-293T 1
25856229 10.1021/acs.jmedchem.5b00012 MDCK 1
25856229 10.1021/acs.jmedchem.5b00012 Liver microsome 1
33328103 10.1016/j.ejmech.2020.112944 Unchecked 1
33328103 10.1016/j.ejmech.2020.112944 Influenza A virus 1
33328103 10.1016/j.ejmech.2020.112944 MDCK 1
33962311 10.1016/j.ejmech.2021.113494 PA/PB1 1
33962311 10.1016/j.ejmech.2021.113494 Influenza A virus 1
33962311 10.1016/j.ejmech.2021.113494 MDCK 1
36708678 10.1016/j.ejmech.2023.115136 MDCK 1

Data from ChEMBL 36 via Core Engine