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Compound Detail

CHEMBL40321

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Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40321
Phase Preclinical
Structure Type MOL
InChI Key SFGICYDWGLAKND-IBGZPJMESA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
1.92
ALogP
6
HBA
4
HBD
152.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O6
MW 452.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.96

Activity Summary

IC50 12 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.96 6.6967 110.0 6
Thymidylate synthase
CHEMBL3160
 IC50 6.6 6.552 250.0 5
Thymidylate synthase
CHEMBL1952
 IC50 6.52 6.52 302.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 110.0 nM 6.96 Tested for the concentration to inhibit 50% of L1210 cell growth in culture. 2066994
L1210 IC50 = 110.0 nM 6.96 In vitro inhibition of L1210 cell growth in culture. 2033585
L1210 IC50 = 110.0 nM 6.96 Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cell... 2231606
L1210 IC50 = 110.0 nM 6.96 The compound was tested in vitro for the inhibition of L1210 cell growth in cult... 1613755
L1210 IC50 = 110.0 nM 6.96 Growth inhibition of L1210 cells in culture. 2231608
Thymidylate synthase IC50 = 250.0 nM 6.6 In vitro inhibition against L1210 thymidylate synthase (TS) 2066994
Thymidylate synthase IC50 = 250.0 nM 6.6 In vitro inhibition of partially purified L1210 thymidylate synthase (TS). 2033585
Thymidylate synthase IC50 = 300.0 nM 6.52 Concentration required for in vitro inhibition of thymidylate synthase 2231606
Thymidylate synthase IC50 = 300.0 nM 6.52 Inhibition of thymidylate synthase from L1210 cells 1613755
Thymidylate synthase IC50 = 300.0 nM 6.52 Inhibition of partially purified thymidylate synthase (TS) 2231608
Thymidylate synthase IC50 = 302.0 nM 6.52 Inhibition of thymidylate synthase 20153089
L1210 IC50 = 4200.0 nM 5.38 Compound was tested for the concentration to inhibit 50% of L1210:1565 cell grow... 2066994

Literature References

PubMed DOI Target Context # Activities
2066994 10.1021/jm00111a042 L1210 2
1613755 10.1021/jm00090a024 L1210 2
2231608 10.1021/jm00173a026 L1210 2
2066994 10.1021/jm00111a042 Thymidylate synthase 1
2066994 10.1021/jm00111a042 Unchecked 1
2033585 10.1021/jm00109a011 Thymidylate synthase 1
2033585 10.1021/jm00109a011 L1210 1
2231606 10.1021/jm00173a024 Thymidylate synthase 1
2231606 10.1021/jm00173a024 L1210 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