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Compound Detail

CHEMBL319097

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CN1CC2=C(OC(N)=C(C#N)C2c2cccs2)/C(=C/c2cccs2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319097
Phase Preclinical
Structure Type MOL
InChI Key HICPRZRMTPGVDW-XYOKQWHBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.90
ALogP
6
HBA
1
HBD
62.3
PSA (Ų)
0.87
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 C19H17N3OS2
MW 367.50
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 IC50 = 9000.0 nM 5.05 In vitro inhibitory activity against uninfected T4 cells 10956199

Literature References

PubMed DOI Target Context # Activities
10956199 10.1021/jm000038m Tumor cell line 10
10956199 10.1021/jm000038m Unchecked 2
17933535 10.1016/j.bmcl.2007.09.095 Mycobacterium tuberculosis 2
10956199 10.1021/jm000038m Panel renal (Carcinoma cell lines) 1
38703119 10.1021/acs.jmedchem.4c00032 Fusarium oxysporum 1
38703119 10.1021/acs.jmedchem.4c00032 Penicillium digitatum 1
38703119 10.1021/acs.jmedchem.4c00032 Botrytis cinerea 1
38703119 10.1021/acs.jmedchem.4c00032 Colletotrichum lagenaria 1
38703119 10.1021/acs.jmedchem.4c00032 Sclerotinia sclerotiorum 1
17933535 10.1016/j.bmcl.2007.09.095 Mycolicibacterium smegmatis 1
10956199 10.1021/jm000038m Breast cancer cell line 1
10956199 10.1021/jm000038m Panel prostate (Carcinoma cell lines) 1
10956199 10.1021/jm000038m MT4 1
10956199 10.1021/jm000038m Ovarian cancer cell line 1
10956199 10.1021/jm000038m Panel melanoma (Carcinoma cell lines) 1
10956199 10.1021/jm000038m Panel CNS (Carcinoma cell lines) 1
10956199 10.1021/jm000038m NON-PROTEIN TARGET 1
10956199 10.1021/jm000038m Panel leukemia (Carcinoma cell lines) 1
10956199 10.1021/jm000038m Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine