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Compound Detail

CHEMBL161404

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CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)c3c(C)ccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161404
Phase Preclinical
Structure Type MOL
InChI Key KRTFQFKWHRZAPU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
5.24
ALogP
6
HBA
1
HBD
71.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N3O3S
MW 485.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.85

Activity Summary

IC50 3 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.14 6.14 720.0 1
CCRF-CEM
CHEMBL382
 IC50 6.05 6.05 890.0 1
GC3/MTK-
CHEMBL614157
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 720.0 nM 6.14 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
CCRF-CEM IC50 = 890.0 nM 6.05 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
GC3/MTK- IC50 = 1500.0 nM 5.82 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