Note Type	Comments	Provided By
Molecular_Solubility	3.07	Bitter DB
ALOGPS_SOLUBILITY	1.99e-01 g/l	DrugBank-approved
Mp [°C]	212 - 217	Acros Organics
Melting_Point	213-215?	Alfa-Aesar
Melting_Point	213-215°	Alfa-Aesar
UniProt Database Links	3BHS2_HUMAN; 5BPOR_DIGLA; ACTHR_HUMAN; AIP_HUMAN; ALEX_HUMAN; CASA1_MACEU; CBG_HUMAN; COLI_BALBO; COLI_BALPH; COLI_BOVIN; COLI_CAVPO; COLI_HUMAN; COLI_LOXAF; COLI_MACNE; COLI_MOUSE; COLI_NEOVI; COLI_PIG; COLI_RABIT; COLI_RAT; COLI_SHEEP; COT2_BOVIN; COT2_	ChEBI
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
mechanism	ACTH secretion inhibitor	IBScreen Bioactives
biological_source	Adrenal cortical hormone	ZereneX Building Blocks
biological_use	Antiallergic	IBScreen Bioactives
mechanism	Calcium mobilizer	IBScreen Bioactives
Patent Database Links	EP1438962; EP1579865; EP1629845; EP1652526; EP1656939; EP1801098; EP1808176; EP1864668; EP1886695; EP1918285; EP1920773; EP1935420; EP1958635; GB2004742; US2003236298; US2005288338; US2006004049; US2006079506; US2007149577; US2007184076; US2007208035; US2	ChEBI
mechanism	Glucocorticoid	IBScreen Bioactives
Target	Glucocorticoid Receptor	Selleck Chemicals
mechanism	Glucocorticoid	IBScreen Bioactives
mechanism	Gluconeogenesis promoter	IBScreen Bioactives
mechanism	Glycogen deposition inhibitor	IBScreen Bioactives
H phrase	H361f: Suspected of damaging fertility	Acros Organics
biological_use	Immunosuppressive	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : H-1113	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
P phrase	P281: Use personal protective equipment as required	Acros Organics
mechanism	Phosphorus mobilizer	IBScreen Bioactives
R phrase	R62: Possible risk of impaired fertility.	Acros Organics
R phrase	R62: Possible risk of impaired fertility.; R63: Possible risk of harm to the unborn child.	Acros Organics
Reactome Database Links	REACT_10023; REACT_10037; REACT_10043	ChEBI
S phrase	S36/37: Wear suitable protective clothing and gloves.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: H-1113	NIH Clinical Collection via PubChem
biological_use	Topical antiinflammatory agent	IBScreen Bioactives IBScreen Bioactives
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR-2-E	Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	30	0.41	Binding ≤ 10μM
Z50594-7-O	Mus Musculus (cluster #7 Of 9), Other	Other	15	0.42	Functional ≤ 10μM
Z80418-3-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other	Other	61	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	30	0.41	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	30	0.41	Binding ≤ 10μM
Z50594	Z50594	Mus Musculus	10	0.43	Functional ≤ 10μM
Z80418	Z80418	RAW264.7 (Monocytic-macrophage Leukemia Cells)	61	0.39	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Endogenous sterols	Drosophila melanogaster Mus musculus Bos taurus Canis familiaris Homo sapiens Rattus norvegicus Xenopus tropicalis Danio rerio
Glucocorticoid biosynthesis	Arabidopsis thaliana Oryza sativa Rattus norvegicus Dictyostelium discoideum Gallus gallus Bos taurus Sus scrofa Mus musculus Danio rerio Homo sapiens Drosophila melanogaster Taeniopygia guttata Canis familiaris Xenopus tropicalis

Reactome Annotations from Targets (via Uniprot)

Description	Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression	Homo sapiens (GCR_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.

Synonyms (337)
Vendors (26)
Annotations (29)
Representations (1)
Notes (31)
Targets (4)
Clustered (3)
Reactome (1)
Rings (0)
Analogs (0)