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Compound Detail

CHEMBL434209

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C#CCN(Cc1ccc2nc(C)[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 CHEMBL434209
Phase Preclinical
Structure Type MOL
InChI Key PMTUUSDTAKQWQJ-NRFANRHFSA-N
6
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
1.92
ALogP
6
HBA
4
HBD
152.7
PSA (Ų)
0.32
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 C25H24N4O6
MW 476.49
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.97

Activity Summary

IC50 21 meas. best 7.4
Ki 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 Ki 8.0 7.75 10.0 2
L1210
CHEMBL386
 Ki 8.0 8.0 10.0 1
Thymidylate synthase
CHEMBL1952
 IC50 7.4 7.4 39.8 2
Thymidylate synthase
CHEMBL3160
 IC50 7.4 7.3857 40.0 7
L1210
CHEMBL386
 IC50 7.07 7.0325 85.0 8
L1210 (R7A)
CHEMBL614712
 IC50 6.41 6.41 390.0 1
L1210 (RD1694)
CHEMBL614713
 IC50 5.57 5.57 2700.0 1
L1210 (1565)
CHEMBL614000
 IC50 5.09 5.085 8200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 10.0 nM 8.0 Binding affinity against Thymidylate synthase was measured in vitro 2231606
L1210 Ki = 10.0 nM 8.0 The compound was tested for inhibition of isolated thymidylate synthase partiall... 10508430
Thymidylate synthase Ki = 31.38 nM 7.5 Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia... 1372358
Thymidylate synthase IC50 = 40.0 nM 7.4 Inhibitory activity against thymidylate synthase (TS) 8230138
Thymidylate synthase IC50 = 39.81 nM 7.4 Inhibition of thymidylate synthase 20153089
Thymidylate synthase IC50 = 40.0 nM 7.4 Inhibition of partially purified thymidylate synthase (TS) 2231608
Thymidylate synthase IC50 = 40.0 nM 7.4 In vitro inhibition of partially purified L1210 thymidylate synthase (TS). 2033585
Thymidylate synthase IC50 = 40.0 nM 7.4 Inhibition of isolated thymidylate synthase partially purified from L1210 mouse ... 10508430
Thymidylate synthase IC50 = 40.0 nM 7.4 In vitro inhibition against L1210 thymidylate synthase (TS) 2066994
Thymidylate synthase IC50 = 40.0 nM 7.4 Concentration required for in vitro inhibition of thymidylate synthase 2231606
Thymidylate synthase IC50 = 40.0 nM 7.4 Inhibition of thymidylate synthase from L1210 cells 1613755
Thymidylate synthase IC50 = 50.0 nM 7.3 Concentration required to inhibit 50% activity of Thymidylate synthase was deter... 2231607
L1210 IC50 = 85.0 nM 7.07 Concentration required to inhibit 50% growth of L1210 mouse leukemia cells was d... 2231607
L1210 IC50 = 90.0 nM 7.05 Inhibition concentration against L1210 cells 8230138
L1210 IC50 = 90.0 nM 7.05 Tested for the concentration to inhibit 50% of L1210 cell growth in culture. 2066994
L1210 IC50 = 90.0 nM 7.05 Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cell... 2231606
L1210 IC50 = 90.0 nM 7.05 In vitro inhibition of L1210 cell growth in culture. 2033585
L1210 IC50 = 90.0 nM 7.05 The compound was tested in vitro for the inhibition of L1210 cell growth in cult... 1613755
L1210 IC50 = 90.0 nM 7.05 Growth inhibition of L1210 cells in culture. 2231608
L1210 IC50 = 130.0 nM 6.89 Growth inhibition of murine tumor L1210 cell line 10508430

Literature References

PubMed DOI Target Context # Activities
2231607 10.1021/jm00173a025 L1210 (R7A) 2
1613755 10.1021/jm00090a024 L1210 2
2231608 10.1021/jm00173a026 L1210 2
2231606 10.1021/jm00173a024 Thymidylate synthase 2
2231607 10.1021/jm00173a025 L1210 2
10508430 10.1021/jm9803727 L1210 (RD1694) 2
10508430 10.1021/jm9803727 L1210 (1565) 2
10508430 10.1021/jm9803727 L1210 2
8230138 10.1021/jm00074a030 L1210 1
2066994 10.1021/jm00111a042 Thymidylate synthase 1
2066994 10.1021/jm00111a042 L1210 1
2231607 10.1021/jm00173a025 Thymidylate synthase 1
8230138 10.1021/jm00074a030 Thymidylate synthase 1
10508430 10.1021/jm9803727 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
20153089 10.1016/j.ejmech.2009.12.065 Thymidylate synthase 1
2231606 10.1021/jm00173a024 No relevant target 1

Data from ChEMBL 36 via Core Engine