Compound Detail

CHEMBL402381

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COCc1cc(O)c(O)c(Br)c1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL402381
Phase	Preclinical
Structure Type	MOL
InChI Key	SOPOZEAOODNSCK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.0

MW (Da)

2.77

ALogP

HBA

HBD

49.7

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.85	4.85	14100.0	1
DLD-1 CHEMBL614285	IC50	4.84	4.84	14600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	14100.0	nM	4.85	Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay	15387639
DLD-1	IC50	=	14600.0	nM	4.84	Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay	15387639

PubMed	DOI	Target Context	# Activities
18053715	10.1016/j.bmcl.2007.11.003	Staphylococcus aureus	1
18053715	10.1016/j.bmcl.2007.11.003	Bacillus subtilis	1
18053715	10.1016/j.bmcl.2007.11.003	Micrococcus luteus	1
18053715	10.1016/j.bmcl.2007.11.003	Proteus vulgaris	1
18053715	10.1016/j.bmcl.2007.11.003	Salmonella typhimurium	1
18053715	10.1016/j.bmcl.2007.11.003	Escherichia coli	1
18053715	10.1016/j.bmcl.2007.11.003	Candida albicans	1
18053715	10.1016/j.bmcl.2007.11.003	Aspergillus fumigatus	1
18053715	10.1016/j.bmcl.2007.11.003	Trichophyton rubrum	1
18053715	10.1016/j.bmcl.2007.11.003	Trichophyton benhamiae	1
15387639	10.1021/np0305268	DLD-1	1
15387639	10.1021/np0305268	HCT-116	1

Data from ChEMBL 36 via Core Engine