Compound Detail

CHEMBL1652409

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5ccc(OC(C)=O)cc5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1652409
Phase	Preclinical
Structure Type	MOL
InChI Key	BVDKUVVYVAMICT-NEVPTIFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

652.7

MW (Da)

5.40

ALogP

HBA

HBD

150.9

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.38	8.725	0.4	2
KB CHEMBL398	IC50	8.72	8.72	1.9	1
A549 CHEMBL392	IC50	8.57	8.57	2.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.42	nM	9.38	Cytotoxicity against human 95-D cells after 72 hrs by MTT assay	21145139
KB	IC50	=	1.91	nM	8.72	Cytotoxicity against human KB cells after 72 hrs by MTT assay	21145139
A549	IC50	=	2.68	nM	8.57	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21145139
NON-PROTEIN TARGET	IC50	=	8.48	nM	8.07	Cytotoxicity against human KB/VCR cells after 72 hrs by MTT assay	21145139

PubMed	DOI	Target Context	# Activities
21145139	10.1016/j.ejmech.2010.11.016	NON-PROTEIN TARGET	4
21145139	10.1016/j.ejmech.2010.11.016	KB	2
21145139	10.1016/j.ejmech.2010.11.016	A549	1
21145139	10.1016/j.ejmech.2010.11.016	Mus musculus	1

Data from ChEMBL 36 via Core Engine