Compound Detail

CHEMBL2385208

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C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2385208
Phase	Preclinical
Structure Type	MOL
InChI Key	YCOKATFNRPZIIU-MGBZEVKYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.7

MW (Da)

4.15

ALogP

HBA

HBD

118.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	5.09	4.995	8040.0	4
Unchecked CHEMBL612545	IC50	4.63	4.63	23200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	8040.0	nM	5.09	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	23632365
RAW264.7	IC50	=	8530.0	nM	5.07	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	23632365
RAW264.7	IC50	=	10380.0	nM	4.98	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	23632365
RAW264.7	IC50	=	14320.0	nM	4.84	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	23632365
Unchecked	IC50	=	23200.0	nM	4.63	Inhibition of LPS-induced NF-kappaB activation in HEK293 cells incubated for 4 h...	23632365

PubMed	DOI	Target Context	# Activities
23632365	10.1016/j.bmc.2013.03.018	RAW264.7	9
23632365	10.1016/j.bmc.2013.03.018	Unchecked	2

Data from ChEMBL 36 via Core Engine