SCHEMBL509016

SCHEMBL509016

CCc1c(CC(=O)OC(C)(C)C)cnn1Cc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 1/20 0.40
NR1D1 P20393 1/20 0.40
GAA P10253 1/20 0.39
PDE4A P27815 1/20 0.38
PDE4B Q07343 1/20 0.38
PDE4C Q08493 1/20 0.38
PDE4D Q08499 1/20 0.38
LMNA P02545 5/20 0.37
MAPT P10636 3/20 0.37
ALDH1A1 P00352 2/20 0.37
SLC29A1 Q99808 1/20 0.37
MEN1 O00255 3/20 0.36
KMT2A Q03164 3/20 0.36
HTT P42858 1/20 0.36
TGM2 P21980 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
MAPK1 P28482 1/20 0.36
ROCK2 O75116 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
SCHEMBL508366 0.87 LMNA (0.41) PTGDR2NR1D1PDE4APDE4BPDE4C
SCHEMBL508765 0.80 PTGDR2 (0.51) PTGDR2
SCHEMBL10996751 0.75 MAPT (0.53) NR1D1GAALMNAMAPTALDH1A1
SCHEMBL508180 0.71 NPC1 (0.43) PTGDR2LMNAALDH1A1KMT2ASMN1; SMN2
SCHEMBL28881348 0.69 RAB9A (0.45) GAALMNAMAPTALDH1A1MEN1
SCHEMBL17827840 0.69 ALDH1A1 (0.47) NR1D1GAALMNAMAPTALDH1A1
SCHEMBL508775 0.69 PTGDR2 (0.48) PTGDR2NR1D1PDE4APDE4BPDE4C
SCHEMBL12195291 0.69 KDM4E (0.56) GAALMNAMAPTALDH1A1HTT
SCHEMBL16656263 0.69 KDM4E (0.56) GAALMNAMAPTALDH1A1HTT
SCHEMBL31584408 0.68 PTGDR2 (0.63) PTGDR2ALDH1A1

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 PTGDR2 29/4885NR1D1 35/4885GAA 1922/4885

“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.