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Compound Detail

CHEMBL3739973

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CCCNC(=O)C1CCN(C(=O)c2cc3sc(-c4ccccc4)cc3n2Cc2ccc(OC)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3739973
Phase Preclinical
Structure Type MOL
InChI Key RKFMBKRAHIYLJD-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
5.81
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N3O3S
MW 515.68
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.64

Activity Summary

EC50 11 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sindbis virus
CHEMBL613725
 EC50 5.78 5.78 1650.0 1
Chikungunya virus
CHEMBL4296563
 EC50 5.66 5.4171 2180.0 7
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.51 5.465 3080.0 2
Onyong-nyong virus
CHEMBL4888472
 EC50 5.49 5.49 3240.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.6 mL.min-1.kg-1 Mus musculus
Cmax 1396.21 nM Mus musculus
F 22.0 % Mus musculus
T1/2 0.7367 hr Homo sapiens
T1/2 2.07 hr Mus musculus
T1/2 2.37 hr Mus musculus
Tmax 0.667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sindbis virus EC50 = 1650.0 nM 5.78 Antiviral activity against Sindbis virus infected in HEK293T cells assessed as r... 28350454
Chikungunya virus EC50 = 2180.0 nM 5.66 Antiviral activity against full length gluc-tagged Chikungunya virus 2013 Caribb... 28350454
Chikungunya virus EC50 = 2260.0 nM 5.65 Antiviral activity against full length gluc-tagged Chikungunya virus 2008 Singap... 28350454
Chikungunya virus EC50 = 2500.0 nM 5.6 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 28350454
NON-PROTEIN TARGET EC50 = 3080.0 nM 5.51 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 26540338
Onyong-nyong virus EC50 = 3240.0 nM 5.49 Antiviral activity against O'nyong-nyong virus Chad infected in HEK293T cells as... 28350454
Chikungunya virus EC50 = 3300.0 nM 5.48 Antiviral activity against full length Gaussia princeps Gluc-tagged Chikungunya ... 28350454
NON-PROTEIN TARGET EC50 = 3850.0 nM 5.42 Antiviral activity against Chikungunya virus infected in HEK293T cells assessed ... 26540338
Chikungunya virus EC50 = 4030.0 nM 5.39 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 28350454
Chikungunya virus EC50 = 5070.0 nM 5.29 Antiviral activity against full length gluc-tagged Chikungunya virus IMT infecte... 28350454
Chikungunya virus EC50 = 14000.0 nM 4.85 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 28350454

Literature References

PubMed DOI Target Context # Activities
28350454 10.1021/acs.jmedchem.7b00180 Chikungunya virus 14
28350454 10.1021/acs.jmedchem.7b00180 Mus musculus 7
28350454 10.1021/acs.jmedchem.7b00180 Plasma 4
26540338 10.1021/acs.jmedchem.5b01047 NON-PROTEIN TARGET 3
26540338 10.1021/acs.jmedchem.5b01047 ADMET 2
28350454 10.1021/acs.jmedchem.7b00180 Unchecked 2
28350454 10.1021/acs.jmedchem.7b00180 Liver 2
26540338 10.1021/acs.jmedchem.5b01047 Unchecked 1
28350454 10.1021/acs.jmedchem.7b00180 HEK-293T 1
28350454 10.1021/acs.jmedchem.7b00180 Onyong-nyong virus 1
28350454 10.1021/acs.jmedchem.7b00180 Sindbis virus 1
28350454 10.1021/acs.jmedchem.7b00180 BJ 1

Data from ChEMBL 36 via Core Engine