SCHEMBL4731202

SCHEMBL4731202

COC(=O)c1cc(C(C)=O)cc([N+](=O)[O-])c1

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.58
SMN1; SMN2 Q16637 1/20 0.58
GAA P10253 1/20 0.58
POLB P06746 2/20 0.54
MEN1 O00255 7/20 0.53
KMT2A Q03164 7/20 0.53
MAPT P10636 3/20 0.53
ALDH1A1 P00352 3/20 0.53
RECQL P46063 1/20 0.52
HPGD P15428 2/20 0.50
MAPK1 P28482 1/20 0.50
LMNA P02545 1/20 0.49
AHR P35869 1/20 0.49

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
SCHEMBL561284 0.93 HTT (0.64) HTTSMN1; SMN2GAAPOLBMEN1
SCHEMBL16960801 0.90 HTT (0.58) HTTSMN1; SMN2GAAPOLBMEN1
Methyl 3,5-Dinitrobenzoate SCHEMBL418416 0.89 SMN1; SMN2 (0.60) HTTSMN1; SMN2GAAPOLBMEN1
SCHEMBL8762477 0.88 HTT (0.59) HTTSMN1; SMN2GAAPOLBMEN1
SCHEMBL7137680 0.87 ALDH1A1 (0.66) HTTSMN1; SMN2MEN1KMT2AMAPT
SCHEMBL38446 0.86 HTT (0.58) HTTSMN1; SMN2GAAPOLBMEN1
SCHEMBL583563 0.86 HTT (0.58) HTTSMN1; SMN2GAAPOLBMEN1
SCHEMBL8501501 0.85 ALDH1A1 (0.63) HTTSMN1; SMN2MEN1KMT2AMAPT
SCHEMBL8501497 0.85 ALDH1A1 (0.63) HTTSMN1; SMN2MEN1KMT2AMAPT
SCHEMBL231014 0.85 SMN1; SMN2 (0.57) HTTSMN1; SMN2GAAPOLBMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008054454-A2 NITROGEN-CONTAINING HETEROCYCLE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF AS ANTIVIRAL AGENTS TRANSTECH PHARMA, INC. (US) 2008-05-08 WO disclosed
WO-2008054454-A2 NITROGEN-CONTAINING HETEROCYCLE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF AS ANTIVIRAL AGENTS TRANSTECH PHARMA, INC. (US) 2008-05-08 WO disclosed
US-20070219239-A1 Nitrogen-containing heterocycle derivatives, pharmaceutical compositions, and methods of use thereof as antiviral agents NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2007-09-20 US disclosed
US-20070219239-A1 Nitrogen-containing heterocycle derivatives, pharmaceutical compositions, and methods of use thereof as antiviral agents NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2007-09-20 US disclosed
US-20070219239-A1 Nitrogen-containing heterocycle derivatives, pharmaceutical compositions, and methods of use thereof as antiviral agents NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2007-09-20 US disclosed
US-6630496-B1 Antiinflammatory agents inhibit phospholipase 2, affecting both protaglandin and leukotriene production; indoles substituted in 2 position by 2,4-dioxo-thiazol-3-yl methylidene GENETICS INSTITUTE LLC 2003-10-07 US disclosed
CN-1298404-A Inhibitors of phospholipase A2 GENETICS INST (US) 2001-06-06 CN disclosed
EP-1062216-A1 INHIBITORS OF PHOSPHOLIPASE A2 GENETICS INSTITUTE, INC. (US) 2000-12-27 EP disclosed
WO-1999043672-A9 INHIBITORS OF PHOSPHOLIPASE A2 GENETICS INST (US) 2000-05-04 WO disclosed
WO-1999043672-A1 INHIBITORS OF PHOSPHOLIPASE A2 GENETICS INSTITUTE, INC. (US) 1999-09-02 WO disclosed
EP-0922028-A1 INHIBITORS OF PHOSPHOLIPASE ENZYMES GENETICS INSTITUTE, INC. (US) 1999-06-16 EP disclosed
WO-1998008818-A1 INHIBITORS OF PHOSPHOLIPASE ENZYMES GENETICS INSTITUTE, INC. (US) 1998-03-05 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-20070219239-A1 Nitrogen-containing heterocycle derivatives, pharmaceutical compositions, and methods of use thereof as antiviral agents NUDT1, PNP, NME2 HTT 2061/4885SMN1; SMN2 2041/4885GAA 1162/4885

“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.