Compound Detail

CHEMBL3322658

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1(C)CC[C@]2(C(=O)NC3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3322658
Phase	Preclinical
Structure Type	MOL
InChI Key	ISNRBVVFFZIMSC-NSFSCUMYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

609.0

MW (Da)

10.43

ALogP

HBA

HBD

44.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	5.58	4.8	2660.0	2
J774.A1 CHEMBL614040	IC50	4.97	4.97	10800.0	1
ADMET CHEMBL612558	IC50	4.01	4.01	97320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	2660.0	nM	5.58	Inhibition of LPS-induced NO production in mouse RAW264.7 cells compound preincu...	25113933
J774.A1	IC50	=	10800.0	nM	4.97	Inhibition of LPS-induced NO production in mouse J774A1 cells compound preincuba...	25113933
RAW264.7	IC50	=	96430.0	nM	4.02	Cytotoxicity mouse RAW264.7 cells assessed as cell viability by MTT assay relati...	25113933
ADMET	IC50	=	97320.0	nM	4.01	Cytotoxicity against mouse J774A1 cells assessed as cell viability by MTT assay ...	25113933

PubMed	DOI	Target Context	# Activities
25113933	10.1016/j.bmcl.2014.07.056	RAW264.7	4
25113933	10.1016/j.bmcl.2014.07.056	J774.A1	3
25113933	10.1016/j.bmcl.2014.07.056	ADMET	1

Data from ChEMBL 36 via Core Engine