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Compound Detail

CHEMBL371070

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Nc1ccn([C@H]2CCC[C@@H](CO)C2)c(=O)n1

Basic Information

ChEMBL ID CHEMBL371070
Phase Preclinical
Structure Type MOL
InChI Key KYBALDDLTQQPNW-BDAKNGLRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
0.55
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N3O2
MW 223.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.71

Activity Summary

EC50 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
EC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 EC50 = 62000.0 nM 4.21 Effective concentration required to inhibit herpes simplex virus type 1 Kos stra... 15658858

Literature References

PubMed DOI Target Context # Activities
15658858 10.1021/jm0493966 Coxsackievirus 1
15658858 10.1021/jm0493966 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine