Compound Detail

CHEMBL2041193

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Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2041193
Phase	Preclinical
Structure Type	MOL
InChI Key	PHOCCMVBRLGOKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

562.6

MW (Da)

4.86

ALogP

HBA

HBD

119.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prolyl hydroxylase EGLN2 CHEMBL3028	IC50	9.7	9.7	0.2	3
Egl nine homolog 1 CHEMBL5697	IC50	9.7	9.7	0.2	3
Prolyl hydroxylase EGLN3 CHEMBL5705	IC50	8.8	8.8	1.6	3
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.66	4.66	22000.0	2

Parameter	Value	Units	Species
CL	34.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	390.0	nM	Rattus norvegicus
F	47.0	%	Rattus norvegicus
F	47.0	%	Rattus norvegicus
T1/2	1.1	hr	Rattus norvegicus
T1/2	1.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Egl nine homolog 1	IC50	=	0.2	nM	9.7	Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cell...	22364528
Prolyl hydroxylase EGLN2	IC50	=	0.2	nM	9.7	Inhibition of PHD1	22364528
Prolyl hydroxylase EGLN2	IC50	=	0.2	nM	9.7	Inhibition of PHD1 (unknown origin) expressed in Sf9 cells using HIF-1alpha pept...	23977883
Egl nine homolog 1	IC50	=	0.2	nM	9.7	Inhibition of FLAG-tagged full length PHD2 (unknown origin) expressed in Sf9 cel...	23977883
Egl nine homolog 1	IC50	=	0.2	nM	9.7	Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in ba...	29712435
Prolyl hydroxylase EGLN2	IC50	=	0.2	nM	9.7	Inhibition of FLAG- tagged full length HIF-PHD1 (unknown origin) expressed in ba...	29712435
Prolyl hydroxylase EGLN3	IC50	=	1.6	nM	8.8	Inhibition of PHD3	22364528
Prolyl hydroxylase EGLN3	IC50	=	1.6	nM	8.8	Inhibition of PHD3 (unknown origin) expressed in Sf9 cells using HIF-1alpha pept...	23977883
Prolyl hydroxylase EGLN3	IC50	=	1.6	nM	8.8	Inhibition of FLAG- tagged full length HIF-PHD3 (unknown origin) expressed in ba...	29712435
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	22000.0	nM	4.66	Binding affinity to human Erg	22364528
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	22000.0	nM	4.66	Inhibition of human ERG	29712435

PubMed	DOI	Target Context	# Activities
22364528	10.1021/jm201542d	Rattus norvegicus	5
22364528	10.1021/jm201542d	Mus musculus	4
22364528	10.1021/jm201542d	Plasma	4
29712435	10.1021/acs.jmedchem.7b01686	Rattus norvegicus	2
22364528	10.1021/jm201542d	Voltage-dependent L-type calcium channel subunit alpha-1C	1
29712435	10.1021/acs.jmedchem.7b01686	Voltage-gated inwardly rectifying potassium channel KCNH2	1
29712435	10.1021/acs.jmedchem.7b01686	Prolyl hydroxylase EGLN3	1
29712435	10.1021/acs.jmedchem.7b01686	Prolyl hydroxylase EGLN2	1
29712435	10.1021/acs.jmedchem.7b01686	Egl nine homolog 1	1
23977883	10.1021/jm400386j	Egl nine homolog 1	1
23977883	10.1021/jm400386j	Prolyl hydroxylase EGLN2	1
23977883	10.1021/jm400386j	Prolyl hydroxylase EGLN3	1
22364528	10.1021/jm201542d	Nuclear receptor subfamily 1 group I member 2	1
22364528	10.1021/jm201542d	Egl nine homolog 1	1
22364528	10.1021/jm201542d	Cytochrome P450 2D6	1
22364528	10.1021/jm201542d	Cytochrome P450 2C9	1
22364528	10.1021/jm201542d	Cytochrome P450 3A4	1
22364528	10.1021/jm201542d	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22364528	10.1021/jm201542d	Prolyl hydroxylase EGLN3	1
22364528	10.1021/jm201542d	Prolyl hydroxylase EGLN2	1

Data from ChEMBL 36 via Core Engine