SCHEMBL431491

SCHEMBL431491

CC(C)(C)c1cc(N)on1

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.42
HSD17B10 Q99714 1/20 0.35
MAPK14 Q16539 4/20 0.35
KDM4E B2RXH2 2/20 0.34
MAPT P10636 1/20 0.34
BLM P54132 1/20 0.34
KDR P35968 1/20 0.33
POLB P06746 1/20 0.33
CNR2 P34972 2/20 0.32
RAF1 P04049 1/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31

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
SCHEMBL1012946 0.82 ALDH1A1 (0.33) ALDH1A1MAPK14KDM4EMAPTBLM
SCHEMBL1012674 0.82 BRD4 (0.33) ALDH1A1KDM4EMAPTBLM
SCHEMBL17796648 0.82 CYP1A2 (0.38) ALDH1A1KDM4EMAPTBLMKDR
SCHEMBL1083433 0.79 KDM4E (0.31) ALDH1A1KDM4EMAPTBLM
SCHEMBL2676735 0.79 MAPK14 (0.37) ALDH1A1MAPK14KDM4EMAPTBLM
SCHEMBL24410810 0.79 KDM4E (0.31) ALDH1A1KDM4EMAPTBLM
SCHEMBL9713142 0.79 KDM4E (0.31) ALDH1A1KDM4EMAPTBLMCNR2
SCHEMBL16174443 0.77 ALDH1A1 (0.30) ALDH1A1KDM4EMAPTBLMKDR
SCHEMBL1013262 0.77 CNR2 (0.30) ALDH1A1KDM4EMAPTBLMCNR2
SCHEMBL1012771 0.77 CNR2 (0.37) ALDH1A1KDM4EMAPTBLMCNR2

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 388 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220402875-A1 S1P3 Antagonists TEVA PHARMACEUTICAL INDUSTRIES, LTD. (IL) 2022-12-22 US claimed
US-20200157052-A1 S1P3 Antagonists TEVA PHARMACEUTICAL INDUSTRIES, LTD. (IL) 2020-05-21 US claimed
EP-3086845-B1 S1P3 ANTAGONISTS TEVA PHARMACEUTICAL INDUSTRIES LTD (IL) 2019-11-20 EP claimed
US-20180201582-A1 S1P3 ANTAGONISTS TEVA PHARMACEUTICAL INDUSTRIES LIMITED (IL) 2018-07-19 US claimed
EP-2376478-B1 PYRIDYLOXYINDOLES INHIBITORS OF VEGF-R2 AND USE THEREOF FOR TREATMENT OF DISEASE NOVARTIS AG (CH) 2017-04-19 EP claimed
EP-3086845-A1 S1P3 ANTAGONISTS Teva Pharmaceutical Industries Limited (IL) 2016-11-02 EP claimed
US-20160297762-A1 S1P3 ANTAGONISTS TEVA PHARMACEUTICAL INDUSTRIES LIMITED (IL) 2016-10-13 US claimed
WO-2015082357-A1 S1P3 ANTAGONISTS SIENA BIOTECH S.P.A. (IT) 2015-06-11 WO claimed
EP-2878339-A1 SIP3 antagonists Siena Biotech S.p.A. (IT) 2015-06-03 EP claimed
US-8829034-B2 Compounds which modulate the CB2 receptor Boehringer Ingerlheim International GmbH (DE) 2014-09-09 US claimed
US-8431565-B2 Substituted imidazoheterocycles CARA THERAPEUTICS, INC. (US) 2013-04-30 US claimed
US-8173638-B2 Compounds which modulate the CB2 receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-08 US claimed
EP-2398771-A2 HETEROCYCLIC COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR Boehringer Ingelheim International GmbH (DE) 2011-12-28 EP claimed
WO-2010096371-A2 HETEROCYCLIC COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-08-26 WO claimed
US-20100009964-A1 Compounds Which Modulate The CB2 Receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-01-14 US claimed
EP-2074084-A1 COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR Boehringer Ingelheim International GmbH (DE) 2009-07-01 EP claimed
US-20090149450-A1 SUBSTITUTED IMIDAZOHETEROCYCLES CARA THERAPEUTICS, INC. (US) 2009-06-11 US claimed
WO-2008064054-A2 COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-29 WO claimed
US-20080081822-A1 N-(5-tert-Butyl-isoxazol-3-yl)-2-cyclohexanesulfonyl-2-methyl-propionamide; cannabinoid receptor agonist, antagonist; analgesic, antiinflammatory and antitumor agent; neuropatic pain BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-04-03 US claimed
WO-2008039645-A1 COMPOUNDS WHICH MODULATE THE CB2 RECEPTOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-04-03 WO claimed

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

For each of this compound's patents that has machine-readable text (7 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-20080081822-A1 N-(5-tert-Butyl-isoxazol-3-yl)-2-cyclohexanesulfonyl-2-methyl-propionamide; cannabinoid receptor agonist, antagonist; analgesic, antiinflammatory and antitumor agent; neuropatic pain CNR2, CNR1, OPRL1 ALDH1A1 2404/4885HSD17B10 4238/4885MAPK14 1329/4885
US-20100009964-A1 Compounds Which Modulate The CB2 Receptor CNR2, CNR1, OPRL1 ALDH1A1 1695/4885HSD17B10 1708/4885MAPK14 1110/4885
US-20180201582-A1 S1P3 ANTAGONISTS S1PR3, S1PR5, S1PR1 ALDH1A1 2988/4885HSD17B10 2803/4885MAPK14 3273/4885
US-20160297762-A1 S1P3 ANTAGONISTS S1PR3, S1PR5, S1PR1 ALDH1A1 2988/4885HSD17B10 2803/4885MAPK14 3273/4885
US-20090149450-A1 SUBSTITUTED IMIDAZOHETEROCYCLES CNR1, CNR2, TRPV1 ALDH1A1 1759/4885HSD17B10 2511/4885MAPK14 767/4885
US-20220402875-A1 S1P3 Antagonists S1PR3, S1PR5, S1PR1 ALDH1A1 2988/4885HSD17B10 2803/4885MAPK14 3273/4885
US-20200157052-A1 S1P3 Antagonists S1PR3, S1PR5, S1PR1 ALDH1A1 2988/4885HSD17B10 2803/4885MAPK14 3273/4885

“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.