Compound Detail

CHEMBL4529809

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Cc1cc2ncn(CC(P(=O)(O)O)P(=O)(O)O)c2cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4529809
Phase	Preclinical
Structure Type	MOL
InChI Key	LHHSPWONSLWNQK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.2

MW (Da)

1.33

ALogP

HBA

HBD

132.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl pyrophosphate synthase CHEMBL1782	IC50	6.16	6.16	690.0	1
Geranylgeranyl pyrophosphate synthase CHEMBL4769	IC50	4.39	4.39	41000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl pyrophosphate synthase	IC50	=	690.0	nM	6.16	Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincu...	31699606
Geranylgeranyl pyrophosphate synthase	IC50	=	41000.0	nM	4.39	Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preinc...	31699606

PubMed	DOI	Target Context	# Activities
31699606	10.1016/j.bmcl.2019.126757	Geranylgeranyl transferase type-2	3
31699606	10.1016/j.bmcl.2019.126757	Farnesyl pyrophosphate synthase	3
31699606	10.1016/j.bmcl.2019.126757	geranylgeranyltransferase type-I	3
31699606	10.1016/j.bmcl.2019.126757	Protein farnesyltransferase	2
31699606	10.1016/j.bmcl.2019.126757	Geranylgeranyl transferase type I	1
31699606	10.1016/j.bmcl.2019.126757	Unchecked	1
31699606	10.1016/j.bmcl.2019.126757	Geranylgeranyl pyrophosphate synthase	1

Data from ChEMBL 36 via Core Engine