Compound Detail

CHEMBL4789549

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4789549
Phase	Preclinical
Structure Type	MOL
InChI Key	NAHTXVIXCMUDLF-XZEUDTBOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

574.6

MW (Da)

1.47

ALogP

HBA

HBD

165.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-2 CHEMBL614917	IC50	8.92	8.92	1.2	1
XF498 CHEMBL613533	IC50	7.92	7.92	12.0	1
A549 CHEMBL392	IC50	7.77	7.77	17.0	1
SK-OV-3 CHEMBL614925	IC50	7.46	7.46	35.0	1
HCT-15 CHEMBL612263	IC50	7.16	7.16	70.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-2	IC50	=	1.2	nM	8.92	Cytotoxicity against human SK-MEL-2 cells by SRB staining assay	33289552
XF498	IC50	=	12.0	nM	7.92	Cytotoxicity against human XF498 cells by SRB staining assay	33289552
A549	IC50	=	17.0	nM	7.77	Cytotoxicity against human A549 cells by SRB staining assay	33289552
SK-OV-3	IC50	=	35.0	nM	7.46	Cytotoxicity against human SK-OV-3 cells by SRB staining assay	33289552
HCT-15	IC50	=	70.0	nM	7.16	Cytotoxicity against human HCT-15 cells by SRB staining assay	33289552

PubMed	DOI	Target Context	# Activities
33289552	10.1021/acs.jmedchem.0c01449	A549	1
33289552	10.1021/acs.jmedchem.0c01449	HCT-15	1
33289552	10.1021/acs.jmedchem.0c01449	SK-MEL-2	1
33289552	10.1021/acs.jmedchem.0c01449	SK-OV-3	1
33289552	10.1021/acs.jmedchem.0c01449	XF498	1

Data from ChEMBL 36 via Core Engine