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Compound Detail

CHEMBL161083

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CSc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c13)N=C2N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161083
Phase Preclinical
Structure Type MOL
InChI Key FDVVNKILNKIAOR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.57
ALogP
7
HBA
1
HBD
88.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O3S2
MW 482.63
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.53

Activity Summary

IC50 3 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 5.51 5.51 3100.0 1
GC3/MTK-
CHEMBL614157
 IC50 5.16 5.16 6900.0 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 = 3100.0 nM 5.51 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
GC3/MTK- IC50 = 6900.0 nM 5.16 Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... 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