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Compound Detail

CHEMBL489742

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COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489742
Phase Preclinical
Structure Type MOL
InChI Key XZCDEJOUGGFBTJ-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
2.25
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N5O4S
MW 371.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.82

Activity Summary

IC50 4 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.17 4.875 6700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6700.0 nM 5.17 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 6760.83 nM 5.17 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 26300.0 nM 4.58 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322
NON-PROTEIN TARGET IC50 = 26302.68 nM 4.58 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9745-7 Unchecked 5
19397322 10.1021/jm800861c NON-PROTEIN TARGET 4
- 10.1007/s00044-011-9745-7 Lemna aequinoctialis 3
19397322 10.1021/jm800861c Unchecked 1
- 10.1007/s00044-011-9745-7 Nakaseomyces glabratus 1
- 10.1007/s00044-011-9745-7 Fusarium solani 1
- 10.1007/s00044-011-9745-7 Microsporum canis 1
- 10.1007/s00044-011-9745-7 Aspergillus flavus 1
- 10.1007/s00044-011-9745-7 Candida albicans 1
- 10.1007/s00044-011-9745-7 Artemia salina 1

Data from ChEMBL 36 via Core Engine