Compound Detail

CHEMBL3105101

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CCCCCCCCCCCCCCCCNc1ccccc1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3105101
Phase	Preclinical
Structure Type	MOL
InChI Key	XRXLOCHPOVSHEW-KYIXQTSESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

692.0

MW (Da)

8.57

ALogP

HBA

HBD

116.1

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Keratinocyte CHEMBL613995	EC50	7.21	6.955	61.0	2
Unchecked CHEMBL612545	EC50	5.87	5.87	1340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Keratinocyte	EC50	=	61.0	nM	7.21	Induction of proimflammatory activity in human primary epidermal keratinocytes a...	24332494
Keratinocyte	EC50	=	200.0	nM	6.7	Induction of proimflammatory activity in human primary epidermal keratinocytes a...	24332494
Unchecked	EC50	=	1340.0	nM	5.87	Immunostimulatory activity in polymorphonuclear leukocytes (unknown origin) asse...	24332494

PubMed	DOI	Target Context	# Activities
24332494	10.1016/j.bmcl.2013.11.073	Keratinocyte	4
24332494	10.1016/j.bmcl.2013.11.073	Unchecked	2
24332494	10.1016/j.bmcl.2013.11.073	Protein kinase C delta type	1
24332494	10.1016/j.bmcl.2013.11.073	HeLa	1
24332494	10.1016/j.bmcl.2013.11.073	No relevant target	1

Data from ChEMBL 36 via Core Engine