SCHEMBL8940038

SCHEMBL8940038

COc1c(Cl)cc(C(=O)O)c2c1CC(C)(C)O2

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TPMT P51580 1/20 0.39
ALDH1A1 P00352 3/20 0.37
MEN1 O00255 1/20 0.37
LMNA P02545 1/20 0.37
HPGD P15428 1/20 0.37
HTT P42858 1/20 0.37
KMT2A Q03164 1/20 0.37
PTGES O14684 6/20 0.36
HSD17B10 Q99714 2/20 0.36
KDM4E B2RXH2 2/20 0.36
POLB P06746 1/20 0.35
FFAR4 Q5NUL3 5/20 0.35
NOTUM Q6P988 1/20 0.34
GAA P10253 1/20 0.33

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
SCHEMBL5042504 0.81 PTGES (0.37) ALDH1A1MEN1HPGDHTTKMT2A
SCHEMBL8939989 0.76 PTGES (0.39) ALDH1A1MEN1LMNAKMT2APTGES
SCHEMBL8940139 0.75 HTR4 (0.55) MEN1KMT2APTGES
SCHEMBL8939945 0.75 CYP3A4 (0.41) ALDH1A1MEN1KMT2APTGESKDM4E
SCHEMBL8940054 0.73 FFAR4 (0.44) ALDH1A1LMNAHPGDKMT2AHSD17B10
SCHEMBL4474510 0.73 TPMT (0.44) TPMTALDH1A1MEN1LMNAHPGD
SCHEMBL8940068 0.71 GPR35 (0.35) ALDH1A1LMNAHPGDPTGESPOLB
SCHEMBL7360407 0.70 FFAR4 (0.46) ALDH1A1LMNAKMT2AHSD17B10KDM4E
SCHEMBL8940032 0.70 SMN1; SMN2 (0.38) ALDH1A1LMNAKMT2AFFAR4
SCHEMBL4471890 0.70 TPMT (0.42) TPMTALDH1A1MEN1LMNAHPGD

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5563148-A BICYCLIC ESTERS OR AMIDES; USED IN TREATING MIGRAINE, EMESIS, GASTROINTESTINAL DISORDERS, SCHIZOPHRENIA OR ANXIETY IN MAMMALS ELI LILLY AND COMPANY (US) 1996-10-08 US disclosed
EP-0307172-B1 Improvements in or relating to specific 5-HT3 antagonists LILLY CO ELI (US) 1995-10-11 EP disclosed
US-5442078-A Intermediates for specific 5-HT3 antagonists ELI LILLY AND COMPANY (US) 1995-08-15 US disclosed
US-5364863-A Treatment of migraine, emesis, schizophrenia, anxiety, gastrointestinal disorders ELI LILLY AND COMPANY (US) 1994-11-15 US disclosed
US-4997956-A Analgesics ELI LILLY AND COMPANY (US) 1991-03-05 US disclosed
US-4921982-A 5-halo-2,3-dihydro-2,2-dimethylbenzofuran-7-carboxylic acids useful as intermediates for 5-HT3 antagonists ELI LILLY AND COMPANY (US) 1990-05-01 US disclosed
EP-0307172-A2 Improvements in or relating to specific 5-HT3 antagonists ELI LILLY AND COMPANY (US) 1989-03-15 EP disclosed