Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3741103

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCNC(=O)C1CCN(C(=O)c2cc3sc(Br)cc3n2Cc2ccc(OC)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741103
Phase Preclinical
Structure Type MOL
InChI Key YMWXSIQNJAPHTQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
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 -1.80

Activity Summary

EC50 6 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sindbis virus
CHEMBL613725
 EC50 5.94 5.94 1140.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.71 5.6033 1960.0 3
Chikungunya virus
CHEMBL4296563
 EC50 5.71 5.61 1960.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.0485 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sindbis virus EC50 = 1140.0 nM 5.94 Antiviral activity against wild type Sindbis virus infected in HEK293T cells ass... 26540338
NON-PROTEIN TARGET EC50 = 1960.0 nM 5.71 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 26540338
Chikungunya virus EC50 = 1960.0 nM 5.71 Antiviral activity against wild type Chikungunya virus IMT infected in HEK293T c... 28350454
NON-PROTEIN TARGET EC50 = 2580.0 nM 5.59 Antiviral activity against O'nyong-nyong virus infected in HEK293T cells assesse... 26540338
NON-PROTEIN TARGET EC50 = 3100.0 nM 5.51 Antiviral activity against Chikungunya virus infected in HEK293T cells assessed ... 26540338
Chikungunya virus EC50 = 3100.0 nM 5.51 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 13
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
26540338 10.1021/acs.jmedchem.5b01047 HEK293 1
26540338 10.1021/acs.jmedchem.5b01047 Sindbis virus 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