SCHEMBL509795

SCHEMBL509795

Cc1cc(NC(=O)OC(C)(C)C)ccc1CO

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.52
CA1 P00915 1/20 0.52
CA9 Q16790 1/20 0.52
CYP17A1 P05093 2/20 0.45
NR1H4 Q96RI1 1/20 0.44
KDM4E B2RXH2 1/20 0.42
RORC P51449 2/20 0.41
POLB P06746 1/20 0.41
ALDH1A1 P00352 1/20 0.41
GAA P10253 1/20 0.41
PSMB8 P28062 1/20 0.40
NAMPT P43490 1/20 0.40
PTGDR2 Q9Y5Y4 1/20 0.40
MAPK14 Q16539 1/20 0.40
PPARG P37231 1/20 0.40
ACHE P22303 1/20 0.40
BACE1 P56817 1/20 0.40
MAP4K4 O95819 1/20 0.40
ACSS2 Q9NR19 1/20 0.40
NR1I3 Q14994 1/20 0.40

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
SCHEMBL15316351 0.89 CA12 (0.50) CA12CA1CA9CYP17A1NR1H4
SCHEMBL31045300 0.85 JAK2 (0.44) CA12CA1CA9
SCHEMBL20157848 0.84 CA12 (0.45) CA12CA1CA9CYP17A1RORC
SCHEMBL2290216 0.84 CA12 (0.45) CA12CA1CA9CYP17A1NR1H4
SCHEMBL13197992 0.83 CA12 (0.58) CA12CA1CA9CYP17A1KDM4E
SCHEMBL3375328 0.82 CA1 (0.43) CA12CA1CA9CYP17A1RORC
SCHEMBL508926 0.81 CA12 (0.49) CA12CA1CA9CYP17A1NR1H4
SCHEMBL6078955 0.81 CA12 (0.45) CA12CA1CA9CYP17A1RORC
SCHEMBL38657707 0.81 CA12 (0.45) CA12CA1CA9CYP17A1RORC
SCHEMBL3439957 0.81 CA12 (0.45) CA12CA1CA9CYP17A1RORC

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2528901-B9 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2017-01-25 EP disclosed
EP-2528901-B1 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2015-05-27 EP disclosed
US-8791272-B2 Pyrazole compounds as CRTH2 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-29 US disclosed
EP-2528901-A1 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-12-05 EP disclosed
US-20120028938-A1 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-02 US disclosed
WO-2011092140-A1 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-08-04 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 (1 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-20120028938-A1 PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS HRH2, HRH1, HRH3 CA12 4515/4885CA1 4167/4885CA9 3938/4885

“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.