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Compound Detail

CHEMBL161098

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Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccccc5)cc4)c13)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161098
Phase Preclinical
Structure Type MOL
InChI Key CKIUDPAQRLVQID-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
5.18
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O3S
MW 442.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.72 5.72 1900.0 1
CCRF-CEM
CHEMBL382
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1900.0 nM 5.72 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
CCRF-CEM IC50 = 4800.0 nM 5.32 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 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