SCHEMBL9817262

SCHEMBL9817262

C#CC(I)OC(=O)CCc1cccc([N+](=O)[O-])c1O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 2/20 0.41
ERN1 O75460 1/20 0.35
ALDH1A1 P00352 4/20 0.33
HTT P42858 1/20 0.33
CRHBP P24387 1/20 0.33
CRHR2 Q13324 1/20 0.33
CXCR1 P25024 1/20 0.33
CXCR2 P25025 1/20 0.33
HPGD P15428 1/20 0.33
IAPP P10997 1/20 0.33
MEN1 O00255 2/20 0.32
CYP3A4 P08684 2/20 0.32
CYP2D6 P10635 2/20 0.32
CYP2C19 P33261 2/20 0.32
KMT2A Q03164 2/20 0.32
CYP1A2 P05177 2/20 0.32
GLA P06280 1/20 0.32
POLB P06746 1/20 0.32
MAPT P10636 1/20 0.32
CYP2C9 P11712 1/20 0.32

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL9817281 0.83 GPR35 (0.40) GPR35ALDH1A1HTTHPGDMEN1
SCHEMBL9817271 0.77 CYP4F2 (0.39) IAPPMEN1KMT2APOLBMAPT
SCHEMBL9817322 0.77 CTSB (0.41) GPR35ALDH1A1HTTCRHBPCRHR2
SCHEMBL9817264 0.75 GPR35 (0.42) GPR35ERN1ALDH1A1HTTCRHBP
SCHEMBL9445177 0.75 CYP4F2 (0.54) GPR35ALDH1A1CRHBPCRHR2HPGD
SCHEMBL9817211 0.73 GPR35 (0.41) GPR35ALDH1A1HTTHPGDMEN1
SCHEMBL9817303 0.69 GPR35 (0.39) GPR35ALDH1A1HPGDMEN1CYP3A4
SCHEMBL27864868 0.69 GPR35 (0.53) GPR35ERN1ALDH1A1CXCR1CXCR2
SCHEMBL5496520 0.68 GPR35 (0.60) GPR35ERN1ALDH1A1CRHBPCRHR2
SCHEMBL3290647 0.68 ALDH1A1 (0.53) ALDH1A1HTTHPGDMEN1CYP3A4

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0248213-B1 HYDROXYPHENYL- AND HYDROXYPHENOXYALKANOIC ACID IODOPROPARGYL ESTERS THE DOW CHEMICAL COMPANY (US) 1991-10-30 EP disclosed
US-4731466-A FUNGICIDES THE DOW CHEMICAL COMPANY (US) 1988-03-15 US disclosed
EP-0248213-A2 Hydroxyphenyl- and hydroxyphenoxyalkanoic acid iodopropargyl esters THE DOW CHEMICAL COMPANY (US) 1987-12-09 EP disclosed