SCHEMBL9817282

SCHEMBL9817282

O=C(CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)OCC#CI

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.41
TDP1 Q9NUW8 2/20 0.41
KMT2A Q03164 5/20 0.40
GPR35 Q9HC97 4/20 0.40
MAPT P10636 4/20 0.40
MEN1 O00255 4/20 0.40
KDM4E B2RXH2 2/20 0.40
CYP1A2 P05177 2/20 0.40
TTR P02766 1/20 0.40
CYP2C9 P11712 1/20 0.40
HPGD P15428 1/20 0.40
ALOX15 P16050 1/20 0.40
ALOX12 P18054 1/20 0.40
MAPK1 P28482 1/20 0.40
RECQL P46063 1/20 0.40
PMP22 Q01453 1/20 0.40
HIF1A Q16665 1/20 0.40
HSD17B10 Q99714 1/20 0.40
POLB P06746 1/20 0.40
CA1 P00915 1/20 0.35

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
SCHEMBL9817214 0.88 GPR35 (0.42) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL9817323 0.82 ALDH1A1 (0.41) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL9817264 0.82 GPR35 (0.42) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL9817255 0.79 MEN1 (0.40) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL10785728 0.78 GPR35 (0.37) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL9817281 0.76 GPR35 (0.40) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL29156518 0.74 GPR35 (0.53) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL9817283 0.72 ITGA4 (0.41) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL5080677 0.70 GPR35 (0.57) ALDH1A1TDP1KMT2AGPR35MAPT
SCHEMBL68433 0.69 GPR35 (0.63) ALDH1A1TDP1KMT2AGPR35MAPT

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