Compound Detail

CHEMBL3092229

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092229
Phase	Preclinical
Structure Type	MOL
InChI Key	AITVSJMNJIXYNH-CNWOLZSOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

591.1

MW (Da)

4.70

ALogP

HBA

HBD

116.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.1	6.1	800.0	1
SK-MEL-28 CHEMBL614919	IC50	5.93	5.93	1170.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.87	5.77	1350.0	2
MRC5 CHEMBL614181	IC50	5.5	5.5	3150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	800.0	nM	6.1	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay	24273633
SK-MEL-28	IC50	=	1170.0	nM	5.93	Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay	24273633
NON-PROTEIN TARGET	IC50	=	1350.0	nM	5.87	Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay	24273633
NON-PROTEIN TARGET	IC50	=	2160.0	nM	5.67	Cytotoxicity against human JMAR cells after 72 hrs by MTS assay	24273633
MRC5	IC50	=	3150.0	nM	5.5	Cytotoxicity against human MRC5 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