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Compound Detail

CHEMBL9440

METESIND
🧪 Phase II
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🧪 Phase II
CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(N)=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9440
Name METESIND
Phase Phase II
Structure Type MOL
InChI Key CVEGTZWWWRJCFK-UHFFFAOYSA-N

Known Names

Metesind
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
1
Known Names

Molecular Properties

436.5
MW (Da)
2.85
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -tesind
USAN Year 1996

Extended Properties

Molecular Formula C23H24N4O3S
MW 436.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 7 meas. best 6.52
Ki 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 Ki 8.7 8.26 2.0 2
L1210
CHEMBL386
 IC50 6.52 6.38 300.0 3
CCRF-CEM
CHEMBL382
 IC50 6.34 6.34 460.0 2
GC3/MTK-
CHEMBL614157
 IC50 6.05 6.05 900.0 2
Thymidylate synthase
CHEMBL6137
 Ki 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 2.0 nM 8.7 Compound was evaluated for the inhibitory constant of human thymidylate synthase 8164249
Thymidylate synthase Ki = 15.0 nM 7.82 Inhibitory effect against recombinant human thymidylate synthase 7783121
L1210 IC50 = 300.0 nM 6.52 Compound was evaluated for the inhibitory activity of L1210 cells 8164249
CCRF-CEM IC50 = 460.0 nM 6.34 Compound is screened for cell growth inhibition against CCRF-CEM cell line, a hu... 7783121
CCRF-CEM IC50 = 460.0 nM 6.34 Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... 1542093
L1210 IC50 = 490.0 nM 6.31 Compound is screened for cell growth inhibition against L1210 murine leukemia tu... 7783121
L1210 IC50 = 490.0 nM 6.31 Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... 1542093
GC3/MTK- IC50 = 900.0 nM 6.05 Compound is screened for cell growth inhibition against GC3/MTK-cell line, a hum... 7783121
GC3/MTK- IC50 = 900.0 nM 6.05 Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... 1542093
Thymidylate synthase Ki = 5400.0 nM 5.27 Inhibitory effect against Escherichia coli thymidylate synthase 7783121

Literature References

PubMed DOI Target Context # Activities
1542093 10.1021/jm00082a006 Thymidylate synthase 4
7783121 10.1021/jm00011a009 Thymidylate synthase 2
7783121 10.1021/jm00011a009 L1210 1
7783121 10.1021/jm00011a009 CCRF-CEM 1
7783121 10.1021/jm00011a009 GC3/MTK- 1
7783121 10.1021/jm00011a009 Unchecked 1
1542093 10.1021/jm00082a006 L1210 1
1542093 10.1021/jm00082a006 CCRF-CEM 1
1542093 10.1021/jm00082a006 GC3/MTK- 1
1542093 10.1021/jm00082a006 Unchecked 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