Compound Detail

CHEMBL1934455

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1934455
Phase	Preclinical
Structure Type	MOL
InChI Key	WDCJNXFCMQFKHJ-VAPFTTHESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

1.30

ALogP

HBA

HBD

136.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16-F10 CHEMBL612656	IC50	6.31	6.31	490.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.11	5.845	770.0	2
SK-MEL-28 CHEMBL614919	IC50	5.52	5.52	3000.0	1
ADMET CHEMBL612558	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16-F10	IC50	=	490.0	nM	6.31	Cytotoxicity against mouse B16F10 cells after 72 hrs by MTS assay	22098611
NON-PROTEIN TARGET	IC50	=	770.0	nM	6.11	Cytotoxicity against human JMAR cells after 72 hrs by MTS assay	22098611
NON-PROTEIN TARGET	IC50	=	2600.0	nM	5.58	Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay	22098611
SK-MEL-28	IC50	=	3000.0	nM	5.52	Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay	22098611
ADMET	IC50	=	3600.0	nM	5.44	Cytotoxicity against human MCR5 cells after 72 hrs by MTS assay	22098611

PubMed	DOI	Target Context	# Activities
22098611	10.1021/np200635r	NON-PROTEIN TARGET	2
22098611	10.1021/np200635r	B16-F10	1
22098611	10.1021/np200635r	SK-MEL-28	1
22098611	10.1021/np200635r	ADMET	1

Data from ChEMBL 36 via Core Engine