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Compound Detail

CHEMBL474417

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COc1ccc(NC(=S)N/N=C2\C(=O)N(C)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474417
Phase Preclinical
Structure Type MOL
InChI Key WTMKZQPFCMHYEZ-CYVLTUHYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.36
ALogP
4
HBA
2
HBD
66.0
PSA (Ų)
0.66
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 C17H16N4O2S
MW 340.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.64

Activity Summary

IC50 4 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.03 4.87 9300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 9300.0 nM 5.03 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 9332.54 nM 5.03 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 19600.0 nM 4.71 Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay 19397322
NON-PROTEIN TARGET IC50 = 19498.45 nM 4.71 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