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Compound Detail

CHEMBL349878

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Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc(N)cc5)cc4)c13)N=C2N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349878
Phase Preclinical
Structure Type MOL
InChI Key MYNQFJXPTUTPBJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.55
ALogP
6
HBA
2
HBD
101.8
PSA (Ų)
0.43
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 C26H24N4O2S
MW 456.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 200.0 1
GC3/MTK-
CHEMBL614157
 IC50 6.57 6.57 270.0 1
L1210
CHEMBL386
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 200.0 nM 6.7 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
GC3/MTK- IC50 = 270.0 nM 6.57 Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... 1542093
L1210 IC50 = 280.0 nM 6.55 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