Compound Detail

CHEMBL4792950

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COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@@](C)(O)[C@H]6C(C)=O)c23)c54

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4792950
Phase	Preclinical
Structure Type	MOL
InChI Key	VANSZAOQCMTTPB-SETSBSEESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

546.5

MW (Da)

3.32

ALogP

HBA

HBD

148.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.1

EC50 3 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-28 CHEMBL614919	EC50	7.27	7.25	53.5	2
Unchecked CHEMBL612545	IC50	6.1	5.89	800.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-28	EC50	=	53.5	nM	7.27	Phototoxicity against human SK-MEL-28 cells assessed as reduction in cell viabil...	32786877
SK-MEL-28	EC50	=	59.2	nM	7.23	Phototoxicity against human SK-MEL-28 cells assessed as reduction in cell viabil...	32786877
Unchecked	IC50	=	800.0	nM	6.1	Inhibition of human sGC expressed in HUVEC cells assessed as reduction in GMP le...	33290062
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of human sGC expressed in HUVEC cells assessed as reduction in GMP le...	33290062
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of bovine lung sGC assessed as reduction in GMP level incubated for 2...	33290062
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of bovine lung sGC assessed as reduction in GMP level incubated for 2...	33290062

PubMed	DOI	Target Context	# Activities
33290062	10.1021/acs.jnatprod.0c00854	Unchecked	11
32786877	10.1021/acs.jnatprod.0c00492	SK-MEL-28	5
38917622	10.1016/j.bmc.2024.117793	Unchecked	2

Data from ChEMBL 36 via Core Engine