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Compound Detail

CHEMBL349078

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O=C1Nc2ccc(N(CCO)Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c3cccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349078
Phase Preclinical
Structure Type MOL
InChI Key MWXBGBCTMMVYKA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
2.00
ALogP
6
HBA
3
HBD
102.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O4S
MW 466.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.21

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.51 4.51 31000.0 1
L1210
CHEMBL386
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 31000.0 nM 4.51 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
L1210 IC50 = 50000.0 nM 4.3 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