Compound Detail

CHEMBL4636793

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COc1c(O)cc2c3c1C[C@@H](C)C[C@H](OC)[C@H](O3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(\C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4636793
Phase	Preclinical
Structure Type	MOL
InChI Key	DACCJZDTYKYKSL-BUDIMTRBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.6

MW (Da)

4.26

ALogP

HBA

HBD

138.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.89	4.89	13000.0	1
K562 CHEMBL385	IC50	4.75	4.75	18000.0	1
MCF7 CHEMBL387	IC50	4.46	4.46	35000.0	1
HL-60 CHEMBL383	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	13000.0	nM	4.89	Cytotoxicity against human A549 cells assessed as reduction in cell viability	32273216
K562	IC50	=	18000.0	nM	4.75	Cytotoxicity against human K562 cells assessed as reduction in cell viability	32273216
MCF7	IC50	=	35000.0	nM	4.46	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability	32273216
HL-60	IC50	=	48000.0	nM	4.32	Cytotoxicity against human HL60 cells assessed as reduction in cell viability	32273216

PubMed	DOI	Target Context	# Activities
32273216	10.1016/j.bmcl.2020.127168	Staphylococcus aureus	2
32273216	10.1016/j.bmcl.2020.127168	Bacillus amyloliquefaciens	2
32273216	10.1016/j.bmcl.2020.127168	Shewanella oneidensis	2
32273216	10.1016/j.bmcl.2020.127168	K562	1
32273216	10.1016/j.bmcl.2020.127168	HL-60	1
32273216	10.1016/j.bmcl.2020.127168	A549	1
32273216	10.1016/j.bmcl.2020.127168	MCF7	1
32273216	10.1016/j.bmcl.2020.127168	Heat shock protein HSP 90-alpha	1

Data from ChEMBL 36 via Core Engine