SCHEMBL4047641

SCHEMBL4047641

N#CCC(=O)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.65
CES1 P23141 1/20 0.65
TP53 P04637 1/20 0.58
ALDH1A1 P00352 7/20 0.57
TSHR P16473 3/20 0.57
KMO O15229 1/20 0.56
KMT2A Q03164 4/20 0.54
MAPT P10636 4/20 0.54
MEN1 O00255 3/20 0.54
HTT P42858 3/20 0.54
SMN1; SMN2 Q16637 2/20 0.54
HSP90AA1 P07900 2/20 0.54
NPSR1 Q6W5P4 2/20 0.54
MITF O75030 1/20 0.54
LMNA P02545 1/20 0.53
GAA P10253 1/20 0.52
KDM4E B2RXH2 1/20 0.51
CRHBP P24387 1/20 0.51
CRHR2 Q13324 1/20 0.51
PRSS1 P07477 1/20 0.50

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
SCHEMBL11813975 0.86 CES2 (0.62) CES2CES1TP53ALDH1A1TSHR
SCHEMBL1986403 0.82 CES2 (0.70) CES2CES1TP53ALDH1A1TSHR
SCHEMBL397191 0.81 GSK3B (0.50) CES2CES1KMT2AMAPTMEN1
SCHEMBL11063902 0.81 TSHR (0.56) CES2CES1TP53ALDH1A1TSHR
SCHEMBL25829513 0.81 ALDH1A1 (0.56) CES2CES1TP53ALDH1A1TSHR
SCHEMBL30512072 0.80 CES2 (0.68) CES2CES1TP53ALDH1A1TSHR
SCHEMBL877462 0.80 GSK3B (0.61) CES2CES1ALDH1A1TSHRKMT2A
SCHEMBL312393 0.80 CES2 (0.68) CES2CES1TP53ALDH1A1TSHR
SCHEMBL2156825 0.79 CES1 (1.00) CES2CES1TP53ALDH1A1TSHR
SCHEMBL31374765 0.79 CES1 (1.00) CES2CES1TP53ALDH1A1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107024834-B Compound and coloring composition 住友化学株式会社 2021-11-23 CN disclosed
CN-107586469-B Pigment composition, coloring composition, and coloring curable composition 住友化学株式会社 2021-04-06 CN disclosed
CN-107586469-A Color compositions, coloured composition and cured composition for color 住友化学株式会社 2018-01-16 CN disclosed
EP-2069351-B1 PYRAZOLOQUINAZOLINONES AS PARP INHIBITORS ABBVIE INC (US) 2015-10-28 EP disclosed
US-8183250-B2 Potent PARP inhibitors ABBOTT LABORATORIES (US) 2012-05-22 US disclosed
US-20090298858-A1 POTENT PARP INHIBITORS ABBOTT LABORATORIES (US) 2009-12-03 US disclosed
CN-101506214-A Pyrazoloquinazolinones as PARP inhibitors ABBOTT LAB (US) 2009-08-12 CN disclosed
EP-2069351-A2 PYRAZOLOQUINAZOLINONES AS PARP INHIBITORS Abbott Laboratories (US) 2009-06-17 EP disclosed
US-20080015182-A1 Potent PARP Inhibitors ABBOTT LABORATORIES 2008-01-17 US disclosed
WO-2007149907-A2 PYRAZOLOQUINAZOLINONES AS PARP INHIBITORS ABBOTT LABORATORIES (US) 2007-12-27 WO disclosed
CN-1376147-A Pyrazole derivatives HOFFMANN LA ROCHE (CH) 2002-10-23 CN disclosed
US-6444696-B1 1-ARYL OR HETEROARYL SUBSTITUTED 5-AMINO-4 CARBONYLPYRAZOLE DERIVATIVES; ANTIINFLAMMATORY AGENTS SYNTEX (U.S.A.) LLC 2002-09-03 US disclosed
US-20020103245-A1 Pyrazole derivatives P38 MAP kinase inhibitors GOLDSTEIN DAVID MICHAEL (US) 2002-08-01 US disclosed
EP-1218346-A1 PYRAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-07-03 EP disclosed
US-6376527-B1 ANTIINFLAMMATORY AGENTS; AUTOIMMUNE DISEASES SYNTEX (U.S.A.) LLC 2002-04-23 US disclosed
US-6316466-B1 Pyrazole derivatives P-38 MAP kinase inhibitors SYNTEX (U.S.A.) LLC 2001-11-13 US disclosed
CN-1300282-A Pyrazole derivatives as P-38 MAP kinase inhibitors HOFFMANN LA ROCHE (CH) 2001-06-20 CN disclosed
WO-2001021591-A1 PYRAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-03-29 WO disclosed
EP-1075467-A1 PYRAZOLE DERIVATIVES AS P-38 MAP KINASE INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2001-02-14 EP disclosed
WO-1999057101-A1 PYRAZOLE DERIVATIVES AS P-38 MAP KINASE INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 1999-11-11 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 (3 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-20090298858-A1 POTENT PARP INHIBITORS PARP1, PARP2, PARP3 CES2 2097/4885CES1 2172/4885TP53 568/4885
US-20080015182-A1 Potent PARP Inhibitors PARP1, PARP2, PARP3 CES2 2097/4885CES1 2172/4885TP53 568/4885
US-20020103245-A1 Pyrazole derivatives P38 MAP kinase inhibitors MAPK1, MAPK8, MAPKAPK2 CES2 4073/4885CES1 1646/4885TP53 995/4885

“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.