Compound Detail

CHEMBL2251810

BUT-3-YNYL DIPHOSPHATE

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C#CCCOP(=O)(O)OP(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2251810
Name	BUT-3-YNYL DIPHOSPHATE
Phase	Preclinical
Structure Type	MOL
InChI Key	GYFWQGOZWDTPGX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

230.1

MW (Da)

0.24

ALogP

HBA

HBD

113.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.35

Ki 1 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
4-hydroxy-3-methylbut-2-enyl diphosphate reductase CHEMBL2242741	Ki	7.22	7.22	60.0	1
4-hydroxy-3-methylbut-2-enyl diphosphate reductase CHEMBL2242741	IC50	6.35	6.35	450.0	1
Unchecked CHEMBL612545	IC50	6.35	6.35	450.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
4-hydroxy-3-methylbut-2-enyl diphosphate reductase	Ki	=	60.0	nM	7.22	Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) usi...	20426416
4-hydroxy-3-methylbut-2-enyl diphosphate reductase	IC50	=	450.0	nM	6.35	Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) usi...	20426416
Unchecked	IC50	=	450.0	nM	6.35	Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21(DE3) usin...	-
Unchecked	IC50	=	450.0	nM	6.35	Inhibition of Aquifex aeolicus IspH	25210872

PubMed	DOI	Target Context	# Activities
20426416	10.1021/ja909664j	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	2
-	10.1039/C2MD00298A	Unchecked	1
25210872	10.1021/jm5010978	Unchecked	1

Data from ChEMBL 36 via Core Engine