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Compound Detail

CHEMBL495479

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O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)Nc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495479
Phase Preclinical
Structure Type MOL
InChI Key NWPIFOWAOAFYDL-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.2
MW (Da)
3.23
ALogP
3
HBA
3
HBD
65.5
PSA (Ų)
0.54
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 C15H10BrFN4OS
MW 393.24
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.02

Activity Summary

IC50 4 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.24 5.06 5754.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5800.0 nM 5.24 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 5754.4 nM 5.24 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 13100.0 nM 4.88 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322
NON-PROTEIN TARGET IC50 = 13182.57 nM 4.88 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
27391135 10.1016/j.ejmech.2016.06.034 NON-PROTEIN TARGET 3
19397322 10.1021/jm800861c Unchecked 1

Data from ChEMBL 36 via Core Engine