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Compound Detail

CHEMBL3741851

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CCCNC(=O)C1CCN(C(=O)c2c(Br)c3sccc3n2Cc2ccc(OC)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741851
Phase Preclinical
Structure Type MOL
InChI Key XWHGRBFZHDRTRF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

518.5
MW (Da)
4.90
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28BrN3O3S
MW 518.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.75

Activity Summary

EC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.11 4.98 7750.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 7750.0 nM 5.11 Antiviral activity against Chikungunya virus infected in HEK293T cells assessed ... 26540338
NON-PROTEIN TARGET EC50 = 14000.0 nM 4.85 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 26540338

Literature References

PubMed DOI Target Context # Activities
26540338 10.1021/acs.jmedchem.5b01047 NON-PROTEIN TARGET 3
26540338 10.1021/acs.jmedchem.5b01047 ADMET 2
26540338 10.1021/acs.jmedchem.5b01047 Unchecked 1

Data from ChEMBL 36 via Core Engine