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Compound Detail

CHEMBL13274

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Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13274
Phase Preclinical
Structure Type MOL
InChI Key TYMOFVJGEWIRHQ-OCSIRBNJSA-N
Parent Compound CHEMBL1178100
Active Moiety CHEMBL1178100
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

246.2
MW (Da)
1.33
ALogP
3
HBA
3
HBD
83.0
PSA (Ų)
0.32
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 C16H17F3N4O4S
MW 418.40
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.04 5.04 9120.1 1
Rous sarcoma virus
CHEMBL614951
 IC50 4.93 4.93 11749.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 9120.11 nM 5.04 Concentration required for 50% inhibition of cell growth (L1210 Leukemia) 2991520
Rous sarcoma virus IC50 = 11748.98 nM 4.93 Concentration required for 50% inhibition of cell transformation by Rous Sarcoma... 2991520

Literature References

PubMed DOI Target Context # Activities
2991520 10.1021/jm00146a022 L1210 2
2991520 10.1021/jm00146a022 Rous sarcoma virus 2

Data from ChEMBL 36 via Core Engine