Compound Detail

CHEMBL3092231

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092231
Phase	Preclinical
Structure Type	MOL
InChI Key	LCLIAHIVIHPLMC-AVQWTGQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

554.7

MW (Da)

4.50

ALogP

HBA

HBD

108.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-28 CHEMBL614919	IC50	6.15	6.15	710.0	1
MDA-MB-231 CHEMBL400	IC50	6.1	6.1	790.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.96	5.935	1100.0	2
MRC5 CHEMBL614181	IC50	5.69	5.69	2050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-28	IC50	=	710.0	nM	6.15	Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay	24273633
MDA-MB-231	IC50	=	790.0	nM	6.1	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay	24273633
NON-PROTEIN TARGET	IC50	=	1100.0	nM	5.96	Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay	24273633
NON-PROTEIN TARGET	IC50	=	1220.0	nM	5.91	Cytotoxicity against human JMAR cells after 72 hrs by MTS assay	24273633
MRC5	IC50	=	2050.0	nM	5.69	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