Compound Detail

CHEMBL3604895

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O=C(Nc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3604895
Phase	Preclinical
Structure Type	MOL
InChI Key	NHQJGQOZRMSKHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.6

MW (Da)

4.60

ALogP

HBA

HBD

49.3

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK293 CHEMBL614818	IC50	6.38	6.38	420.0	1
HCT-116 CHEMBL394	IC50	5.93	5.93	1180.0	1
Unchecked CHEMBL612545	IC50	5.72	5.535	1890.0	2

Parameter	Value	Units	Species
CL	20.0	mL.min-1.kg-1	Rattus norvegicus
F	10.0	%	Rattus norvegicus
T1/2	6.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK293	IC50	=	420.0	nM	6.38	Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s...	26272032
HCT-116	IC50	=	1180.0	nM	5.93	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h...	26272032
Unchecked	IC50	=	1890.0	nM	5.72	Inhibition of envelope protein in Zika virus	33689873
Unchecked	IC50	=	4450.0	nM	5.35	Inhibition of NS-1in Zika virus	33689873

PubMed	DOI	Target Context	# Activities
26272032	10.1016/j.bmc.2015.07.001	Rattus norvegicus	4
26272032	10.1016/j.bmc.2015.07.001	HCT-116	2
33689873	10.1016/j.bmcl.2021.127906	Unchecked	2
33689873	10.1016/j.bmcl.2021.127906	ADMET	2
26272032	10.1016/j.bmc.2015.07.001	Unchecked	1
26272032	10.1016/j.bmc.2015.07.001	HEK293	1
33689873	10.1016/j.bmcl.2021.127906	No relevant target	1

Data from ChEMBL 36 via Core Engine