SCHEMBL17414532

SCHEMBL17414532

COc1cc(CO)cc(C(C)(C)C(=O)OCCCOc2ccccc2)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 3/20 0.41
▸ RAB9A P51151 3/20 0.41
▸ RECQL P46063 1/20 0.41
▸ TDP1 Q9NUW8 2/20 0.39
▸ PPARA Q07869 3/20 0.38
▸ ALDH1A1 P00352 3/20 0.38
▸ MAPK1 P28482 2/20 0.38
▸ L3MBTL1 Q9Y468 2/20 0.38
▸ TSHR P16473 1/20 0.38
▸ KMT2A Q03164 3/20 0.38
▸ PPARG P37231 3/20 0.37
▸ MEN1 O00255 2/20 0.37
▸ PPARD Q03181 2/20 0.37
▸ PRKCA P17252 1/20 0.37
▸ PRKCD Q05655 1/20 0.37
▸ LMNA P02545 2/20 0.37
▸ TP53 P04637 1/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP3A4 P08684 1/20 0.37
▸ CYP2D6 P10635 1/20 0.37

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
SCHEMBL15994561 0.91 RAB9A (0.49) NPC1RAB9ARECQLTDP1PPARA
SCHEMBL15995308 0.79 ALDH1A1 (0.44) TDP1PPARAALDH1A1L3MBTL1KMT2A
SCHEMBL17414531 0.78 ALDH1A1 (0.40) TDP1PPARAALDH1A1L3MBTL1TSHR
SCHEMBL17414524 0.78 CNR2 (0.47) KMT2A
SCHEMBL15994954 0.77 PPARA (0.41) NPC1RAB9ATDP1PPARAALDH1A1
SCHEMBL15994555 0.77 NPC1 (0.48) NPC1RAB9ARECQLTDP1PPARA
SCHEMBL17414534 0.77 PPARA (0.37) TDP1PPARAALDH1A1L3MBTL1TSHR
SCHEMBL14497815 0.73 PPARA (0.56) RAB9ARECQLTDP1PPARAL3MBTL1
SCHEMBL27403227 0.69 MAOB (0.50) NPC1RAB9AALDH1A1L3MBTL1KMT2A
SCHEMBL28893583 0.69 MAOB (0.56) RAB9ATSHRLMNATP53CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170210728-A1 Cannabinergic Nitrate Esters And Related Analogs NORTHEASTERN UNIVERSITY 2017-07-27 — — US disclosed
US-9580400-B2 Cannabinergic nitrate esters and related analogs NORTHEASTERN UNIVERSITY (US) 2017-02-28 — — US disclosed
US-20160002195-A1 CANNABINERGIC NITRATE ESTERS AND RELATED ANALOGS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-01-07 — — US 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-20160002195-A1 CANNABINERGIC NITRATE ESTERS AND RELATED ANALOGS CNR2, CNR1, CHRNB3 NPC1 558/4885RAB9A 3268/4885RECQL 4507/4885
US-20170210728-A1 Cannabinergic Nitrate Esters And Related Analogs CNR2, CNR1, CHRNB3 NPC1 558/4885RAB9A 3268/4885RECQL 4507/4885

“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.

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