Compound Detail

CHEMBL394429

THYMIDINE MONOPHOSPHATE

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Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL394429
Name	THYMIDINE MONOPHOSPHATE
Phase	Preclinical
Structure Type	MOL
InChI Key	GYOZYWVXFNDGLU-XLPZGREQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.2

MW (Da)

-1.40

ALogP

HBA

HBD

151.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 7.16

Ki 4 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate kinase CHEMBL2361	IC50	7.16	7.16	70.0	1
Unchecked CHEMBL612545	IC50	6.92	5.6133	120.0	3
Thymidylate kinase CHEMBL2361	Ki	5.35	5.35	4500.0	1
Thymidylate synthase CHEMBL5328	Ki	5.06	4.935	8690.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.0	5.0	10000.0	1
Unchecked CHEMBL612545	Ki	4.77	4.77	17000.0	1
Dihydrofolate reductase CHEMBL202	IC50	4.49	4.49	32200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate kinase	IC50	=	70.0	nM	7.16	Inhibition of Mycobacterium tuberculosis TMPK	37120997
Unchecked	IC50	=	120.0	nM	6.92	Kinase Inhibition Assay: Table 7: The inhibitory activities of TMP and TMQ are l...	-
Thymidylate kinase	Ki	=	4500.0	nM	5.35	Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spect...	20951473
Thymidylate synthase	Ki	=	8690.0	nM	5.06	Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-...	410930
NON-PROTEIN TARGET	IC50	=	10000.0	nM	5.0	In vitro inhibition of UDP-[3H]-GlcNAc import into the lumen of the Golgi membra...	8709123
Unchecked	IC50	=	11000.0	nM	4.96	The compound was tested for extent of 1 uM UDP-[3H]-GlcNAc accumulation into the...	8709123
Unchecked	IC50	=	11000.0	nM	4.96	Inhibitory concentration at which there is accumulation of UDP-[3H]-GlcNAc in th...	8709123
Thymidylate synthase	Ki	=	15500.0	nM	4.81	Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-...	410930
Unchecked	Ki	=	17000.0	nM	4.77	Inhibition of Brugia malayi thymidylate kinase using dTMP substrate by spectroph...	25659753
Dihydrofolate reductase	IC50	=	32200.0	nM	4.49	Kinase Inhibition Assay: Table 7: The inhibitory activities of TMP and TMQ are l...	-

PubMed	DOI	Target Context	# Activities
3701790	10.1021/jm00155a033	LM	7
12941330	10.1016/s0960-894x(03)00643-7	Thymidylate kinase	3
21128666	10.1021/jm1011462	Thymidylate kinase	3
17353236	10.1128/aac.01432-06	Thymidylate kinase	3
32970433	10.1021/acs.jnatprod.0c00719	Staphylococcus aureus	2
410930	10.1021/jm00221a021	Thymidylate synthase	2
15566289	10.1021/jm040847w	Thymidylate kinase	2
12217356	10.1016/s0960-894x(02)00551-6	Thymidylate kinase	2
8709123	10.1021/jm960175c	Unchecked	2
6434741	10.1021/jm00376a004	Thymidylate synthase	1
2157012	10.1021/jm00166a019	ADMET	1
15801836	10.1021/jm0492296	Thymidylate kinase	1
15566289	10.1021/jm040847w	Unchecked	1
17910427	10.1021/jm0706158	Thymidylate kinase	1
17910427	10.1021/jm0706158	Unchecked	1
8709123	10.1021/jm960175c	NON-PROTEIN TARGET	1
20951473	10.1016/j.ejmech.2010.09.056	Thymidylate kinase	1
12930144	10.1021/jm021108n	Unchecked	1
12930144	10.1021/jm021108n	Thymidine kinase, cytosolic	1
37120997	10.1016/j.ejmech.2023.115409	Thymidylate kinase	1

Data from ChEMBL 36 via Core Engine