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Compound Detail

CHEMBL523326

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C=CCNC(=S)N/N=C1\C(=O)Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523326
Phase Preclinical
Structure Type MOL
InChI Key BQLUKDWYKSFSFD-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
0.99
ALogP
3
HBA
3
HBD
65.5
PSA (Ų)
0.43
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 C12H12N4OS
MW 260.32
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.57

Activity Summary

IC50 6 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.63 20700.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 20700.0 nM 4.68 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 20892.96 nM 4.68 Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ... 19397322
NON-PROTEIN TARGET IC50 = 20700.0 nM 4.68 Cytotoxicity against vinblastine-selected human KBV1 cells after 72 hrs by MTT a... 21721528
NON-PROTEIN TARGET IC50 = 26100.0 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
NON-PROTEIN TARGET IC50 = 26100.0 nM 4.58 Cytotoxicity against human KB-3-1 cells after 72 hrs by MTT assay 21721528

Literature References

PubMed DOI Target Context # Activities
19397322 10.1021/jm800861c NON-PROTEIN TARGET 4
21721528 10.1021/jm2006047 NON-PROTEIN TARGET 2
19397322 10.1021/jm800861c Unchecked 1

Data from ChEMBL 36 via Core Engine