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Compound Detail

CHEMBL350840

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CC(=O)c1cccc2c(N(C)Cc3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)ccc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350840
Phase Preclinical
Structure Type MOL
InChI Key CBELPYJKDDRHBS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.68
ALogP
6
HBA
2
HBD
106.5
PSA (Ų)
0.32
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 C26H25N3O3S
MW 459.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.23 5.23 5900.0 1
L1210
CHEMBL386
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 5900.0 nM 5.23 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
L1210 IC50 = 9100.0 nM 5.04 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