Compound Detail

CHEMBL3092224

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092224
Phase	Preclinical
Structure Type	MOL
InChI Key	QEOUYIGRJUVJSM-AOFBRMQMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

664.8

MW (Da)

5.13

ALogP

HBA

HBD

134.8

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-28 CHEMBL614919	IC50	6.69	6.69	205.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.65	6.33	225.0	2
MDA-MB-231 CHEMBL400	IC50	6.61	6.61	245.0	1
MRC5 CHEMBL614181	IC50	6.44	6.44	360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-28	IC50	=	205.0	nM	6.69	Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay	24273633
NON-PROTEIN TARGET	IC50	=	225.0	nM	6.65	Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay	24273633
MDA-MB-231	IC50	=	245.0	nM	6.61	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay	24273633
MRC5	IC50	=	360.0	nM	6.44	Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay	24273633
NON-PROTEIN TARGET	IC50	=	965.0	nM	6.01	Cytotoxicity against human JMAR cells after 72 hrs by MTS assay	24273633

PubMed	DOI	Target Context	# Activities
24273633	10.1021/ml400267q	NON-PROTEIN TARGET	2
24273633	10.1021/ml400267q	MRC5	1
24273633	10.1021/ml400267q	SK-MEL-28	1
24273633	10.1021/ml400267q	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine