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Compound Detail

CHEMBL317089

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CN1CC2=C(N=C(S)NC2c2cccs2)/C(=C/c2cccs2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317089
Phase Preclinical
Structure Type MOL
InChI Key YNDASWLZIZPTTP-DHZHZOJOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

359.6
MW (Da)
4.02
ALogP
5
HBA
2
HBD
27.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3S3
MW 359.55
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 IC50 6.24 6.24 580.0 1
MT4
CHEMBL388
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 IC50 = 580.0 nM 6.24 50% loss of the monolayer present around the viral plaques in uM 10956199
MT4 IC50 = 34000.0 nM 4.47 In vitro inhibitory activity against uninfected T4 cells 10956199

Literature References

PubMed DOI Target Context # Activities
10956199 10.1021/jm000038m Human alphaherpesvirus 1 5
10956199 10.1021/jm000038m Unchecked 3
10956199 10.1021/jm000038m Panel leukemia (Carcinoma cell lines) 2
10956199 10.1021/jm000038m NSCLC 2
10956199 10.1021/jm000038m NON-PROTEIN TARGET 2
10956199 10.1021/jm000038m Panel CNS (Carcinoma cell lines) 2
10956199 10.1021/jm000038m Panel melanoma (Carcinoma cell lines) 2
10956199 10.1021/jm000038m Ovarian cancer cell line 2
10956199 10.1021/jm000038m Panel renal (Carcinoma cell lines) 2
10956199 10.1021/jm000038m Panel prostate (Carcinoma cell lines) 2
10956199 10.1021/jm000038m Breast cancer cell line 2
10956199 10.1021/jm000038m MT4 1
10956199 10.1021/jm000038m Human immunodeficiency virus 1 1
21498077 10.1016/j.bmcl.2011.03.045 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine