Compound Detail

CHEMBL1236157

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Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1236157
Phase	Preclinical
Structure Type	MOL
InChI Key	JCFDSPQTEMXXLO-SLFMBYJQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

891.4

MW (Da)

-1.86

ALogP

HBA

HBD

445.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.6

Ki 1 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.6	5.225	2500.0	2
Thymidylate kinase CHEMBL4388	IC50	5.1	5.1	8000.0	1
Thymidylate kinase CHEMBL2361	Ki	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2500.0	nM	5.6	Concentration required to reduce thymidine kinase rate by 50% in L1210 cells	2838631
Thymidylate kinase	IC50	=	8000.0	nM	5.1	Concentration required to reduce Thymidylate kinase rate by 50% in human blast c...	2838631
NON-PROTEIN TARGET	IC50	=	14000.0	nM	4.85	Concentration required to reduce Ribonucleotide reductase rate by 50% in L1210 c...	2838631
Thymidylate kinase	Ki	=	30000.0	nM	4.52	Inhibitory activity against thymidine monophosphate kinase (TMPKmt) in Mycobacte...	12941330

PubMed	DOI	Target Context	# Activities
2838631	10.1021/jm00402a008	NON-PROTEIN TARGET	2
12941330	10.1016/s0960-894x(03)00643-7	Thymidylate kinase	1
2838631	10.1021/jm00402a008	Thymidylate kinase	1

Data from ChEMBL 36 via Core Engine