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Compound Detail

CHEMBL3741868

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CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741868
Phase Preclinical
Structure Type MOL
InChI Key VXOASTAHARMTFF-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
4.14
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O3S
MW 439.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.00

Activity Summary

EC50 4 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.18 5.17 6550.0 2
Chikungunya virus
CHEMBL4296563
 EC50 5.18 5.17 6550.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1767 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 6550.0 nM 5.18 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 26540338
Chikungunya virus EC50 = 6550.0 nM 5.18 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 28350454
NON-PROTEIN TARGET EC50 = 7000.0 nM 5.16 Antiviral activity against Chikungunya virus infected in HEK293T cells assessed ... 26540338
Chikungunya virus EC50 = 7000.0 nM 5.16 Antiviral activity against full length Gaussia princeps Gluc-tagged Chikungunya ... 28350454

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
28350454 10.1021/acs.jmedchem.7b00180 Chikungunya virus 2
26540338 10.1021/acs.jmedchem.5b01047 Unchecked 1
28350454 10.1021/acs.jmedchem.7b00180 HEK-293T 1
28350454 10.1021/acs.jmedchem.7b00180 Unchecked 1
28350454 10.1021/acs.jmedchem.7b00180 Liver 1

Data from ChEMBL 36 via Core Engine