Compound Detail

CHEMBL599979

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CCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL599979
Phase	Preclinical
Structure Type	MOL
InChI Key	BHRYZUWIOATPBC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.8

MW (Da)

6.57

ALogP

HBA

HBD

67.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 4.55

IC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-8 CHEMBL613510	EC50	4.55	4.55	27900.0	1

Parameter	Value	Units	Species
T1/2	5.0	hr	-
T1/2	43.0	hr	-
T1/2	64.0	hr	-
T1/2	117.5	hr	-
T1/2	43.0	hr	-
T1/2	64.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-8	EC50	=	27900.0	nM	4.55	Toxicity against human HCT8 cells after 72 hrs by XTT assay	20060303

PubMed	DOI	Target Context	# Activities
20060303	10.1016/j.bmc.2009.12.055	Mycobacterium tuberculosis	12
20060303	10.1016/j.bmc.2009.12.055	No relevant target	8
20060303	10.1016/j.bmc.2009.12.055	Mycobacterium kansasii	4
20060303	10.1016/j.bmc.2009.12.055	Mycobacterium avium	2
20060303	10.1016/j.bmc.2009.12.055	Unchecked	2
21724391	10.1016/j.bmcl.2011.05.118	ADMET	2
21724391	10.1016/j.bmcl.2011.05.118	No relevant target	2
20060303	10.1016/j.bmc.2009.12.055	HCT-8	1
21724391	10.1016/j.bmcl.2011.05.118	Photosystem II protein D1	1

Data from ChEMBL 36 via Core Engine