SCHEMBL15928819

SCHEMBL15928819

CC(C)(C)C(=O)c1ccccc1CO[N+](=O)[O-]

nearest known ligand 0.39

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.39
ALDH1A1 P00352 6/20 0.38
HTT P42858 1/20 0.38
NPSR1 Q6W5P4 1/20 0.36
MAOB P27338 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
LMNA P02545 2/20 0.34
NPC1 O15118 1/20 0.34
ELANE P08246 1/20 0.34
CYP3A4 P08684 2/20 0.34
CYP2C19 P33261 2/20 0.34
CYP1A2 P05177 1/20 0.34
KDM4E B2RXH2 1/20 0.34
CYP2D6 P10635 1/20 0.34
POLB P06746 1/20 0.34
ACHE P22303 1/20 0.34

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
SCHEMBL12861007 0.83 PTGS2 (0.44) PTGS2ALDH1A1MAOBSMN1; SMN2LMNA
SCHEMBL2960866 0.81 TP53 (0.50) PTGS2ALDH1A1HTTSMN1; SMN2CYP3A4
SCHEMBL17448849 0.79 TSHR (0.41) ALDH1A1HTTLMNAELANEKDM4E
SCHEMBL9945521 0.76 ALDH1A1 (0.49) ALDH1A1SMN1; SMN2LMNAELANECYP3A4
SCHEMBL5510182 0.75 GABRA1 (0.46) ALDH1A1HTTELANECYP2C19KDM4E
SCHEMBL3536597 0.74 PTGS2 (0.41) PTGS2ALDH1A1HTTNPSR1LMNA
SCHEMBL17369725 0.74 NPSR1 (0.40) ALDH1A1HTTNPSR1MAOBSMN1; SMN2
SCHEMBL8576590 0.73 HPGD (0.47) ALDH1A1LMNANPC1ELANECYP2C19
SCHEMBL27805567 0.73 ALDH1A1 (0.37) PTGS2ALDH1A1HTTNPSR1MAOB
SCHEMBL4128241 0.73 IDO1 (0.53) CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10450260-B2 NO- and H2S-releasing compounds RESEARCH FOUNDATION OF THE CITY UNIVERSITY OF NEW YORK (US) 2019-10-22 US disclosed
US-10023555-B2 NSAIDs derivatives and uses thereof RESEARCH FOUNDATION OF THE CITY UNIVERSITY OF NEW YORK (US) 2018-07-17 US disclosed
US-20170260124-A1 NO- AND H2S- RELEASING COMPOUNDS RESEARCH FOUNDATION OF THE CITY UNIVERSITY OF NEW YORK 2017-09-14 US disclosed
US-9688607-B2 No- and H2S-releasing compounds RESEARCH FOUNDATION OF THE CITY UNIVERSITY OF NEW YORK (US) 2017-06-27 US disclosed
US-20170174651-A1 Method of Priming Plants Against Abiotic Stress Factors CYPRUS UNIVERSITY OF TECHNOLOGY (CY) 2017-06-22 US disclosed
US-20150376162-A1 NSAIDs DERIVATIVES AND USES THEREOF RESEARCH FOUNDATION OF THE CITY UNIVERSITY OF NEW YORK (US) 2015-12-31 US disclosed
US-20140221316-A1 NO- AND H2S- RELEASING COMPOUNDS RESEARCH FOUNDATION OF THE CITY UNIVERSITY OF NEW YORK (US) 2014-08-07 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 (6 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-20140221316-A1 NO- AND H2S- RELEASING COMPOUNDS PTGS1, NOS2, NOS1 PTGS2 4/4885ALDH1A1 363/4885HTT 2020/4885
US-20170260124-A1 NO- AND H2S- RELEASING COMPOUNDS NOS2, NOS3, NOS1 PTGS2 9/4885ALDH1A1 961/4885HTT 1327/4885
US-10450260-B2 NO- and H2S-releasing compounds NOS2, NOS3, NOS1 PTGS2 9/4885ALDH1A1 961/4885HTT 1327/4885
US-10023555-B2 NSAIDs derivatives and uses thereof PTGES, PTGES3, PTGS1 PTGS2 6/4885ALDH1A1 383/4885HTT 1313/4885
US-20150376162-A1 NSAIDs DERIVATIVES AND USES THEREOF PTGES, PTGES3, PTGS1 PTGS2 6/4885ALDH1A1 383/4885HTT 1313/4885
US-20170174651-A1 Method of Priming Plants Against Abiotic Stress Factors NOS2, NOS1, HSF1 PTGS2 6/4885ALDH1A1 3155/4885HTT 3695/4885

“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.