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Compound Detail

CHEMBL169981

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C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169981
Phase Preclinical
Structure Type MOL
InChI Key ZALTVGFCLRNRRP-NRFANRHFSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
2.06
ALogP
6
HBA
4
HBD
152.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23FN4O6
MW 494.48
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.20

Activity Summary

IC50 9 meas. best 7.7
Ki 1 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 Ki 7.98 7.98 10.4 1
Thymidylate synthase
CHEMBL1952
 IC50 7.7 7.7 19.9 1
Thymidylate synthase
CHEMBL3160
 IC50 7.7 7.7 20.0 3
L1210
CHEMBL386
 IC50 7.57 7.57 27.0 3
L1210 (R7A)
CHEMBL614712
 IC50 6.96 6.96 110.0 1
L1210 (1565)
CHEMBL614000
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 10.4 nM 7.98 Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia... 1372358
Thymidylate synthase IC50 = 20.0 nM 7.7 Concentration required to inhibit 50% activity of Thymidylate synthase was deter... 2231607
Thymidylate synthase IC50 = 20.0 nM 7.7 Inhibition of thymidylate synthase from L1210 cells 1613755
Thymidylate synthase IC50 = 20.0 nM 7.7 Inhibition of partially purified thymidylate synthase (TS) 2231608
Thymidylate synthase IC50 = 19.95 nM 7.7 Inhibition of thymidylate synthase 20153089
L1210 IC50 = 27.0 nM 7.57 Concentration required to inhibit 50% growth of L1210 mouse leukemia cells was d... 2231607
L1210 IC50 = 27.0 nM 7.57 The compound was tested in vitro for the inhibition of L1210 cell growth in cult... 1613755
L1210 IC50 = 27.0 nM 7.57 Growth inhibition of L1210 cells in culture. 2231608
L1210 (R7A) IC50 = 110.0 nM 6.96 Concentration required to inhibit 50% growth of L1210 of R7A mutant mouse leukem... 2231607
L1210 (1565) IC50 = 2200.0 nM 5.66 Concentration required to inhibit 50% growth of L1210 /1565 mutant mouse leukemi... 2231607

Literature References

PubMed DOI Target Context # Activities
2231607 10.1021/jm00173a025 L1210 2
2231607 10.1021/jm00173a025 L1210 (R7A) 2
1613755 10.1021/jm00090a024 L1210 2
2231608 10.1021/jm00173a026 L1210 2
2231607 10.1021/jm00173a025 Thymidylate synthase 1
2231607 10.1021/jm00173a025 L1210 (1565) 1
2231607 10.1021/jm00173a025 Unchecked 1
1372358 10.1021/jm00083a008 Thymidylate synthase 1
1613755 10.1021/jm00090a024 Thymidylate synthase 1
2231608 10.1021/jm00173a026 Thymidylate synthase 1
20153089 10.1016/j.ejmech.2009.12.065 Thymidylate synthase 1

Data from ChEMBL 36 via Core Engine