Compound Detail

CHEMBL5408344

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COc1cc(C(=O)c2cc(O)cc(F)c2)cc([N+](=O)[O-])c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5408344
Phase	Preclinical
Structure Type	MOL
InChI Key	LHCGDAFIWWCKGM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.2

MW (Da)

2.38

ALogP

HBA

HBD

109.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 3 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transthyretin CHEMBL3194	Kd	7.85	7.6967	14.0	3

Parameter	Value	Units	Species
AUC	3162.3	ng.hr.mL-1	Mus musculus
AUC	26895.9	ng.hr.mL-1	Mus musculus
CL	5.25	mL.min-1.kg-1	Mus musculus
CL	5.133	mL.min-1.kg-1	Mus musculus
Cmax	13159.52	nM	Mus musculus
Cmax	13595.68	nM	Mus musculus
F	85.1	%	Mus musculus
T1/2	3.5	hr	Mus musculus
T1/2	10.1	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Vd	1.572	L.kg-1	Mus musculus
Vd	4.482	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transthyretin	Kd	=	14.0	nM	7.85	Binding affinity to TTR V122I mutant (unknown origin) expressed in Escherichia c...	37837673
Transthyretin	Kd	=	16.0	nM	7.8	Binding affinity to wild-type TTR (unknown origin) expressed in Escherichia coli...	37837673
Transthyretin	Kd	=	36.0	nM	7.44	Binding affinity to TTR V30M mutant (unknown origin) expressed in Escherichia co...	37837673

PubMed	DOI	Target Context	# Activities
37837673	10.1016/j.ejmech.2023.115837	Transthyretin	26
37837673	10.1016/j.ejmech.2023.115837	ADMET	14
37837673	10.1016/j.ejmech.2023.115837	HeLa	1
37837673	10.1016/j.ejmech.2023.115837	HepG2	1
37837673	10.1016/j.ejmech.2023.115837	MRC5	1

Data from ChEMBL 36 via Core Engine