Compound Detail

CHEMBL1874364

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O=C(O)C#CC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1874364
Phase	Preclinical
Structure Type	MOL
InChI Key	YTIVTFGABIZHHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

114.1

MW (Da)

-0.84

ALogP

HBA

HBD

74.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 3 meas. best 7.37

IC50 2 meas. best 4.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.37	6.6767	42.5	3
Unchecked CHEMBL612545	IC50	4.05	4.05	88600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	42.5	nM	7.37	Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in am...	28236590
Unchecked	Ki	=	55.3	nM	7.26	Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in am...	28236590
Unchecked	Ki	=	3950.0	nM	5.4	Inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in am...	28236590
Unchecked	IC50	=	88600.0	nM	4.05	Inhibition of Proteus mirabilis 543 urease at pH 5.5 assessed as reduction in am...	28236590

PubMed	DOI	Target Context	# Activities
28236590	10.1016/j.bmcl.2017.02.022	Unchecked	9
28236590	10.1016/j.bmcl.2017.02.022	No relevant target	2
28236590	10.1016/j.bmcl.2017.02.022	BALB/3T3	1
28236590	10.1016/j.bmcl.2017.02.022	Papain	1

Data from ChEMBL 36 via Core Engine