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Compound Detail

CHEMBL3740865

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CCCNC(=O)C1CCN(C(=O)c2cc3sc(CO)cc3n2Cc2ccc(OC)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3740865
Phase Preclinical
Structure Type MOL
InChI Key WBTCGOZCJBHIQO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
3.63
ALogP
6
HBA
2
HBD
83.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O4S
MW 469.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.62

Activity Summary

EC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.62 5.49 2390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2390.0 nM 5.62 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 26540338
NON-PROTEIN TARGET EC50 = 4330.0 nM 5.36 Antiviral activity against Chikungunya virus infected in HEK293T cells assessed ... 26540338

Literature References

PubMed DOI Target Context # Activities
26540338 10.1021/acs.jmedchem.5b01047 NON-PROTEIN TARGET 10
26540338 10.1021/acs.jmedchem.5b01047 ADMET 2
26540338 10.1021/acs.jmedchem.5b01047 Unchecked 1
26540338 10.1021/acs.jmedchem.5b01047 HEK293 1

Data from ChEMBL 36 via Core Engine