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Compound Detail

CHEMBL492408

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O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)Nc1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492408
Phase Preclinical
Structure Type MOL
InChI Key IKCIOMBDYMAAMD-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.2
MW (Da)
3.00
ALogP
5
HBA
3
HBD
108.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10BrN5O3S
MW 420.25
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.96

Activity Summary

IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.4 4.975 3981.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 3981.07 nM 5.4 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 28400.0 nM 4.55 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322
NON-PROTEIN TARGET IC50 = 28183.83 nM 4.55 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322

Literature References

PubMed DOI Target Context # Activities
19397322 10.1021/jm800861c NON-PROTEIN TARGET 4
19397322 10.1021/jm800861c Unchecked 1

Data from ChEMBL 36 via Core Engine