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Compound Detail

CHEMBL161453

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CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(NN)=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161453
Phase Preclinical
Structure Type MOL
InChI Key JPKYESBMQSPUMY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.16
ALogP
6
HBA
2
HBD
87.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O2S
MW 442.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.89 5.89 1300.0 1
L1210
CHEMBL386
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1300.0 nM 5.89 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
L1210 IC50 = 2400.0 nM 5.62 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093

Literature References

PubMed DOI Target Context # Activities
1542093 10.1021/jm00082a006 Thymidylate synthase 4
1542093 10.1021/jm00082a006 L1210 1
1542093 10.1021/jm00082a006 CCRF-CEM 1
1542093 10.1021/jm00082a006 GC3/MTK- 1

Data from ChEMBL 36 via Core Engine