Compound Detail

CHEMBL220940

THYMIDINE_TRIPHOSPHATE

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220940
Name	THYMIDINE_TRIPHOSPHATE
Phase	Preclinical
Structure Type	MOL
InChI Key	RZCIEJXAILMSQK-JXOAFFINSA-N

Thymidine-5'-triphosphate

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.2

MW (Da)

-2.19

ALogP

HBA

HBD

264.4

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.85

IC50 3 meas. best 6.34

Kd 2 meas. best 5.68

Ki 2 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2Y purinoceptor 6 CHEMBL4714	EC50	6.85	6.85	140.0	1
Hepatitis B virus CHEMBL613497	IC50	6.34	6.34	460.0	1
P2Y purinoceptor 2 CHEMBL4398	EC50	6.32	6.32	480.0	1
DNA polymerase alpha catalytic subunit CHEMBL1828	IC50	6.0	6.0	1000.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	Kd	5.68	5.61	2100.0	2
Thymidine kinase, cytosolic CHEMBL4022	Ki	5.43	5.31	3700.0	2
P2Y purinoceptor 4 CHEMBL2123	EC50	5.41	5.41	3900.0	1
DNA polymerase subunit gamma-1 CHEMBL2732	IC50	4.1	4.1	80000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2Y purinoceptor 6	EC50	=	140.0	nM	6.85	Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells as...	17302398
Hepatitis B virus	IC50	=	460.0	nM	6.34	Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus)	9622545
P2Y purinoceptor 2	EC50	=	480.0	nM	6.32	Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells as...	17302398
DNA polymerase alpha catalytic subunit	IC50	=	1000.0	nM	6.0	Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis...	9622545
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	2100.0	nM	5.68	Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorp...	21700368
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	2900.0	nM	5.54	Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azi...	21700368
Thymidine kinase, cytosolic	Ki	=	3700.0	nM	5.43	Evaluated for the mixed objective Non-competitive inhibition constant Ki against...	7108896
P2Y purinoceptor 4	EC50	=	3900.0	nM	5.41	Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells as...	17302398
Thymidine kinase, cytosolic	Ki	=	6500.0	nM	5.19	Evaluated for the Non-competitive inhibition constant Ki against TdR varied rat ...	7108896
DNA polymerase subunit gamma-1	IC50	=	80000.0	nM	4.1	Compound was evaluated for the inhibition of cellular DNA polymerase (gamma)	9622545

PubMed	DOI	Target Context	# Activities
21700368	10.1016/j.ejmech.2011.05.051	Human immunodeficiency virus type 1 reverse transcriptase	4
11738582	10.1016/s0960-894x(01)00685-0	ADMET	3
9622545	10.1021/jm9704210	DNA polymerase alpha catalytic subunit	2
7108896	10.1021/jm00349a007	Thymidine kinase, cytosolic	2
3701790	10.1021/jm00155a033	LM	1
9622545	10.1021/jm9704210	Human immunodeficiency virus type 1 reverse transcriptase	1
9622545	10.1021/jm9704210	Hepatitis B virus	1
9622545	10.1021/jm9704210	DNA polymerase beta	1
9622545	10.1021/jm9704210	DNA polymerase subunit gamma-1	1
9622545	10.1021/jm9704210	Unchecked	1
9622545	10.1021/jm9704210	Nucleic Acid	1
17302398	10.1021/jm060903o	P2Y purinoceptor 6	1
17302398	10.1021/jm060903o	P2Y purinoceptor 4	1
17302398	10.1021/jm060903o	P2Y purinoceptor 2	1

Data from ChEMBL 36 via Core Engine