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Compound Detail

CHEMBL103059

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C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103059
Phase Preclinical
Structure Type MOL
InChI Key AOGOUTMDEVCZHA-FQEVSTJZSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
1.61
ALogP
6
HBA
4
HBD
152.7
PSA (Ų)
0.33
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 C24H22N4O6
MW 462.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

IC50 7 meas. best 6.8
Ki 3 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 Ki 7.57 7.385 27.0 2
Thymidylate synthase
CHEMBL3160
 IC50 6.8 6.785 160.0 2
Thymidylate synthase
CHEMBL1952
 IC50 6.77 6.77 169.8 1
L1210
CHEMBL386
 IC50 6.44 6.42 360.0 2
Dihydrofolate reductase
CHEMBL2363
 Ki 5.65 5.65 2250.0 1
L1210 (1565)
CHEMBL614000
 IC50 5.39 5.39 4100.0 1
L1210 (R7A)
CHEMBL614712
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 27.0 nM 7.57 Binding affinity against Thymidylate synthase was measured in vitro 2231606
Thymidylate synthase Ki = 63.68 nM 7.2 Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia... 1372358
Thymidylate synthase IC50 = 160.0 nM 6.8 Concentration required for in vitro inhibition of thymidylate synthase 2231606
Thymidylate synthase IC50 = 170.0 nM 6.77 Concentration required to inhibit 50% activity of Thymidylate synthase was deter... 2231607
Thymidylate synthase IC50 = 169.82 nM 6.77 Inhibition of thymidylate synthase 20153089
L1210 IC50 = 360.0 nM 6.44 Concentration required to inhibit 50% growth of L1210 mouse leukemia cells was d... 2231607
L1210 IC50 = 400.0 nM 6.4 Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cell... 2231606
Dihydrofolate reductase Ki = 2250.0 nM 5.65 Inhibitory activity against Dihydrofolate reductase in rat liver 2231606
L1210 (1565) IC50 = 4100.0 nM 5.39 Concentration required to inhibit 50% growth of L1210 /1565 mutant mouse leukemi... 2231607
L1210 (R7A) IC50 = 7500.0 nM 5.12 Concentration required to inhibit 50% growth of L1210 of R7A mutant mouse leukem... 2231607

Literature References

PubMed DOI Target Context # Activities
2231607 10.1021/jm00173a025 L1210 2
2231607 10.1021/jm00173a025 L1210 (R7A) 2
2231606 10.1021/jm00173a024 Thymidylate synthase 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
2231606 10.1021/jm00173a024 L1210 1
2231606 10.1021/jm00173a024 Dihydrofolate reductase 1
20153089 10.1016/j.ejmech.2009.12.065 Thymidylate synthase 1

Data from ChEMBL 36 via Core Engine