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Compound Detail

CHEMBL474416

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

Basic Information

ChEMBL ID CHEMBL474416
Phase Preclinical
Structure Type MOL
InChI Key QURDGLZOSJUWRF-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.48
ALogP
4
HBA
3
HBD
74.8
PSA (Ų)
0.59
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 C16H13FN4O2S
MW 344.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.85

Activity Summary

IC50 4 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.28 4.845 5200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5200.0 nM 5.28 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 5248.07 nM 5.28 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 39300.0 nM 4.41 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322
NON-PROTEIN TARGET IC50 = 38904.51 nM 4.41 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