Compound Detail

CHEMBL3764610

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COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4Cl)cc3F)ccnc2cc1OCCCN1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764610
Phase	Preclinical
Structure Type	MOL
InChI Key	BOIYLCUDQVQLJL-HASSKWOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

624.1

MW (Da)

7.38

ALogP

HBA

HBD

97.3

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.89	6.89	130.0	1
HT-29 CHEMBL384	IC50	6.58	6.58	260.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.57	6.57	270.0	1
MDA-MB-231 CHEMBL400	IC50	6.1	6.1	790.0	1

Parameter	Value	Units	Species
AUC	910.0	ng.hr.mL-1	Mus musculus
Cmax	0.125	nM	Mus musculus
MRT	13.18	hr	Mus musculus
T1/2	3.3	hr	Mus musculus
Tmax	0.75	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	130.0	nM	6.89	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	26897090
HT-29	IC50	=	260.0	nM	6.58	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	26897090
NON-PROTEIN TARGET	IC50	=	270.0	nM	6.57	Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay	26897090
MDA-MB-231	IC50	=	790.0	nM	6.1	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay	26897090

PubMed	DOI	Target Context	# Activities
26897090	10.1016/j.bmc.2016.02.003	Mus musculus	7
26897090	10.1016/j.bmc.2016.02.003	HT-29	1
26897090	10.1016/j.bmc.2016.02.003	A549	1
26897090	10.1016/j.bmc.2016.02.003	NON-PROTEIN TARGET	1
26897090	10.1016/j.bmc.2016.02.003	MDA-MB-231	1
26897090	10.1016/j.bmc.2016.02.003	PBL	1

Data from ChEMBL 36 via Core Engine