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Compound Detail

CHEMBL275685

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CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(N)=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275685
Phase Preclinical
Structure Type MOL
InChI Key WZXJTHFFHJIZNA-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.66
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.50
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 C25H21N3O2S
MW 427.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 6.42
Ki 3 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 Ki 7.51 7.49 31.0 2
L1210
CHEMBL386
 IC50 6.42 6.42 380.0 3
Thymidylate synthase
CHEMBL6137
 Ki 5.82 5.82 1500.0 1
CCRF-CEM
CHEMBL382
 IC50 5.8 5.8 1600.0 2
GC3/MTK-
CHEMBL614157
 IC50 5.34 5.34 4600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 31.0 nM 7.51 Inhibition of human Thymidylate synthase (Ki) 2066965
Thymidylate synthase Ki = 34.0 nM 7.47 Compound was evaluated for the inhibitory constant of human thymidylate synthase 8164249
L1210 IC50 = 380.0 nM 6.42 Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas... 2066965
L1210 IC50 = 380.0 nM 6.42 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
L1210 IC50 = 380.0 nM 6.42 Compound was evaluated for the inhibitory activity of L1210 cells 8164249
Thymidylate synthase Ki = 1500.0 nM 5.82 Inhibition of Thymidylate synthase of Escherichia coli (Ki) 2066965
CCRF-CEM IC50 = 1600.0 nM 5.8 Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien... 2066965
CCRF-CEM IC50 = 1600.0 nM 5.8 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
GC3/MTK- IC50 = 4600.0 nM 5.34 Inhibition of cellular growth against human adenocarcinoma (GC3/M TK-) deficient... 2066965
GC3/MTK- IC50 = 4600.0 nM 5.34 Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... 1542093

Literature References

PubMed DOI Target Context # Activities
2066965 10.1021/jm00111a001 Thymidylate synthase 4
1542093 10.1021/jm00082a006 Thymidylate synthase 4
2066965 10.1021/jm00111a001 L1210 1
2066965 10.1021/jm00111a001 CCRF-CEM 1
2066965 10.1021/jm00111a001 GC3/MTK- 1
1542093 10.1021/jm00082a006 L1210 1
1542093 10.1021/jm00082a006 CCRF-CEM 1
1542093 10.1021/jm00082a006 GC3/MTK- 1
8164249 10.1021/jm00034a001 Thymidylate synthase 1
8164249 10.1021/jm00034a001 L1210 1
8164249 10.1021/jm00034a001 Human immunodeficiency virus type 1 protease 1

Data from ChEMBL 36 via Core Engine