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Compound Detail

CHEMBL211312

DEOXYURIDINE MONOPHOSPHATE
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O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211312
Name DEOXYURIDINE MONOPHOSPHATE
Phase Preclinical
Structure Type MOL
InChI Key JSRLJPSBLDHEIO-SHYZEUOFSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

308.2
MW (Da)
-1.71
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H13N2O8P
MW 308.18
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.16

Activity Summary

Ki 7 meas. best 5.65
IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL5328
 Ki 5.65 5.65 2260.0 1
Lacticaseibacillus casei
CHEMBL613075
 Ki 5.64 5.64 2300.0 1
Thymidylate synthase
CHEMBL1952
 Ki 5.52 5.52 3000.0 1
Thymidylate synthase
CHEMBL3160
 Ki 5.19 5.19 6500.0 1
Unchecked
CHEMBL612545
 Ki 5.12 5.12 7600.0 1
Thymidylate synthase
CHEMBL3243905
 Ki 5.1 5.1 8000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.1 5.1 8000.0 1
Deoxyuridine triphosphatase
CHEMBL3328
 Ki 4.74 4.74 18400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 2260.0 nM 5.65 Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-... 410930
Lacticaseibacillus casei Ki = 2300.0 nM 5.64 Inhibition of dTMP synthetase in the absence of CH2-H4 folate Lactobacillus case... 6876083
Thymidylate synthase Ki = 3000.0 nM 5.52 Inhibitory activity against human thymidylate synthase with variable concentrati... 6502602
Thymidylate synthase Ki = 6500.0 nM 5.19 Competitive inhibition of purified mouse Ehrlich ascites tumor cell thymidylate ... 323484
Unchecked Ki = 7600.0 nM 5.12 Competitive inhibition of purified Escherichia coli thymidylate synthetase using... 323484
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 In vitro inhibition of UDP-[3H]-GlcNAc import into the lumen of the Golgi membra... 8709123
Thymidylate synthase Ki = 8000.0 nM 5.1 Competitive inhibition of purified calf thymus thymidylate synthetase using 5-[3... 323484
Deoxyuridine triphosphatase Ki = 18400.0 nM 4.74 Inhibition of Trypanosoma cruzi dUTPase at 1 mM 16677813

Literature References

PubMed DOI Target Context # Activities
21128666 10.1021/jm1011462 Thymidylate kinase 3
12941330 10.1016/s0960-894x(03)00643-7 Thymidylate kinase 2
12217356 10.1016/s0960-894x(02)00551-6 Thymidylate kinase 2
323484 10.1021/jm00215a010 Thymidylate synthase 2
410930 10.1021/jm00221a021 Thymidylate synthase 2
8709123 10.1021/jm960175c NON-PROTEIN TARGET 1
8709123 10.1021/jm960175c Unchecked 1
6796687 10.1021/jm00144a003 Thymidylate synthase 1
6434741 10.1021/jm00376a004 Thymidylate synthase 1
6876083 10.1021/jm00362a012 Lacticaseibacillus casei 1
7328576 10.1021/jm00142a008 Thymidylate synthase 1
6502602 10.1021/jm00378a031 Thymidylate synthase 1
3746818 10.1021/jm00159a025 Thymidylate synthase 1
16677813 10.1016/j.bmcl.2006.04.027 Deoxyuridine triphosphatase 1
18362071 10.1016/j.bmcl.2008.03.016 Thymidylate synthase 1
323484 10.1021/jm00215a010 Unchecked 1

Data from ChEMBL 36 via Core Engine