Compound Detail

CHEMBL3298075

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COC1=C(OC)C(O)(CCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298075
Phase	Preclinical
Structure Type	MOL
InChI Key	BUFFSLPNZAOFCO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

1.96

ALogP

HBA

HBD

98.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	4.95	4.95	11300.0	1
PC-3 CHEMBL390	IC50	4.52	4.52	30400.0	1
HCT-116 CHEMBL394	IC50	4.3	4.3	50300.0	1
HEK293 CHEMBL614818	IC50	4.21	4.21	62000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	11300.0	nM	4.95	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT as...	24880230
PC-3	IC50	=	30400.0	nM	4.52	Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay	24880230
HCT-116	IC50	=	50300.0	nM	4.3	Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay	24880230
HEK293	IC50	=	62000.0	nM	4.21	Cytotoxicity against human HEK293 cells after 24 hrs by MTT assay	24880230

PubMed	DOI	Target Context	# Activities
24880230	10.1016/j.ejmech.2014.05.042	MDA-MB-231	21
24880230	10.1016/j.ejmech.2014.05.042	MCF7	2
24880230	10.1016/j.ejmech.2014.05.042	PC-3	2
24880230	10.1016/j.ejmech.2014.05.042	HCT-116	2
24880230	10.1016/j.ejmech.2014.05.042	U-937	2
24880230	10.1016/j.ejmech.2014.05.042	HEK293	1

Data from ChEMBL 36 via Core Engine