SCHEMBL9817322

SCHEMBL9817322

C#CC(I)OC(=O)CCc1cc([N+](=O)[O-])ccc1O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSB P07858 1/20 0.41
ITGA4 P13612 5/20 0.39
ITGB7 P26010 5/20 0.39
MEN1 O00255 1/20 0.38
CRHBP P24387 1/20 0.38
KMT2A Q03164 1/20 0.38
CRHR2 Q13324 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
MAOB P27338 1/20 0.38
ALDH1A1 P00352 3/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
TP53 P04637 1/20 0.38
HPGD P15428 1/20 0.38
TSHR P16473 1/20 0.38
MAPK1 P28482 1/20 0.38
GPR35 Q9HC97 1/20 0.38
APP P05067 1/20 0.37
GAA P10253 1/20 0.37
THRB P10828 1/20 0.37
LMNA P02545 1/20 0.37

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
SCHEMBL9817280 0.88 ITGA4 (0.40) CTSBITGA4ITGB7MEN1CRHBP
SCHEMBL9817281 0.83 GPR35 (0.40) MEN1KMT2AALDH1A1HPGDMAPK1
SCHEMBL9817336 0.81 HIF1A (0.41) MEN1KMT2AMAOBSMN1; SMN2HPGD
SCHEMBL9817335 0.79 PTGDR2 (0.39) KMT2AL3MBTL1ALDH1A1SMN1; SMN2TP53
SCHEMBL9817262 0.77 GPR35 (0.41) MEN1CRHBPKMT2ACRHR2MAOB
SCHEMBL9817323 0.75 ALDH1A1 (0.41) CTSBITGA4ITGB7MEN1CRHBP
SCHEMBL9445187 0.75 MAPT (0.54) MEN1KMT2AL3MBTL1ALDH1A1SMN1; SMN2
SCHEMBL10788794 0.74 ALDH1A1 (0.46) MEN1KMT2AL3MBTL1ALDH1A1SMN1; SMN2
SCHEMBL9817211 0.73 GPR35 (0.41) MEN1KMT2AALDH1A1SMN1; SMN2TP53
SCHEMBL4369634 0.70 CYP1A2 (0.53) CTSBMEN1CRHBPKMT2ACRHR2

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