SCHEMBL4490129

SCHEMBL4490129

CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(F)cc2)n1

nearest known ligand 0.78

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GRN P28799 8/20 0.78
SORT1 Q99523 8/20 0.78
ALDH1A1 P00352 2/20 0.75
NPSR1 Q6W5P4 5/20 0.72
MAPK1 P28482 4/20 0.72
MAPT P10636 4/20 0.72
GAA P10253 4/20 0.65
NPC1 O15118 1/20 0.60
HTR1E P28566 1/20 0.56
S1PR3 Q99500 1/20 0.56
AGTR1 P30556 1/20 0.52
KDM4E B2RXH2 2/20 0.50
GLA P06280 1/20 0.49

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
SCHEMBL3069753 0.87 GRN (1.00) GRNSORT1ALDH1A1NPSR1MAPK1
SCHEMBL24283481 0.82 GRN (1.00) GRNSORT1ALDH1A1NPSR1MAPK1
SCHEMBL22000813 0.82 HDAC3 (0.55) GRNSORT1ALDH1A1NPSR1MAPK1
SCHEMBL7192267 0.80 P2RY14 (0.56) GRNSORT1ALDH1A1NPSR1MAPK1
SCHEMBL7934400 0.79 P2RY14 (0.55) GRNSORT1ALDH1A1NPSR1MAPK1
SCHEMBL1607135 0.78 HDAC6 (0.58) GRNSORT1ALDH1A1NPSR1MAPK1
SCHEMBL13219146 0.78 GRN (0.82) GRNSORT1ALDH1A1NPSR1MAPK1
SCHEMBL893061 0.78 GRN (0.82) GRNSORT1ALDH1A1NPSR1MAPK1
SCHEMBL7739178 0.78 GRN (0.79) GRNSORT1ALDH1A1NPSR1MAPK1
4-Chloroaniline SCHEMBL7744339 0.78 GRN (0.79) GRNSORT1ALDH1A1NPSR1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102659774-A Piperidine and piperazine derivatives as P2X3 antagonists HOFFMANN LA ROCHE 2012-09-12 CN disclosed
EP-1917262-B1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS P2X3 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2011-12-14 EP disclosed
US-7491821-B2 2-(4-fluorophenyl)-4-propyl-oxazole-5-carboxylic acid {2-[4-(6-aminopyridin-2-yl)-piperazin-1-yl]-1-methyl-ethyl}amide; purinergic receptor antagonists, analgesics; urogenital, gastointestinal and respiratory system disorders ROCHE PALO ALTO LLC (US) 2009-02-17 US disclosed
CN-101282972-A Piperidine and piperazine derivatives as P2X3 antagonists HOFFMANN LA ROCHE (CH) 2008-10-08 CN disclosed
EP-1917262-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS P2X3 ANTAGONISTS F.HOFFMANN-LA ROCHE AG (CH) 2008-05-07 EP disclosed
WO-2007020194-A1 PIPERIDINE AND PIPERAZINE DERIVATIVES AS P2X3 ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2007-02-22 WO disclosed
US-20070037974-A1 Inhibitors of P2X3 ROCHE PALO ALTO LLC 2007-02-15 US disclosed
US-20060063782-A1 3-Hetero arylmethoxy ! pyridines and their analogues as p38 map kinase inhibitors ASTEX THERAPEUTICS LIMITED (GB) 2006-03-23 US disclosed
EP-1545523-A1 3-&-grave;(HETERO) ARYLMETHOXY ! PYRIDINES AND THEIR ANALOGUES ASP38 MAP KINASE INHIBITORS Astex Technology Limited (GB) 2005-06-29 EP disclosed
WO-2005002673-A1 RAF KINASE INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2005-01-13 WO disclosed
WO-2004004720-A1 3-`(HETERO) ARYLMETHOXY ! PYRIDINES AND THEIR ANALOGUES AS P38 MAP KINASE INHIBITORS ASTEX TECHNOLOGY LIMITED (GB) 2004-01-15 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070037974-A1 Inhibitors of P2X3 P2RX3, P2RX4, P2RX5 GRN 4261/4885SORT1 4830/4885ALDH1A1 2159/4885
US-20060063782-A1 3-Hetero arylmethoxy ! pyridines and their analogues as p38 map kinase inhibitors MAPK1, MAPK3, MAPK10 GRN 2419/4885SORT1 4525/4885ALDH1A1 3196/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.