SCHEMBL3554171

SCHEMBL3554171

COc1cccc(-c2ncc([N+](=O)[O-])c(N3CCOCC3)n2)c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPM8 Q7Z2W7 1/20 0.53
PIK3CA P42336 2/20 0.52
MAPK1 P28482 5/20 0.50
CYP1A2 P05177 5/20 0.50
MEN1 O00255 3/20 0.50
KMT2A Q03164 3/20 0.50
ALDH1A1 P00352 3/20 0.50
CYP2C19 P33261 3/20 0.50
CYP3A4 P08684 3/20 0.50
TSHR P16473 3/20 0.50
LMNA P02545 2/20 0.50
USP2 O75604 2/20 0.50
CYP2D6 P10635 2/20 0.50
CLK4 Q9HAZ1 2/20 0.50
HIF1A Q16665 1/20 0.50
STK4 Q13043 1/20 0.48
STK3 Q13188 1/20 0.48
LRRK2 Q5S007 1/20 0.48
MAPT P10636 3/20 0.48
PKM P14618 1/20 0.48

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
SCHEMBL3555204 0.82 TRPM8 (0.58) TRPM8PIK3CAMAPK1CYP1A2MEN1
SCHEMBL12463231 0.80 TRPM8 (0.67) TRPM8MAPK1MEN1KMT2AALDH1A1
SCHEMBL3730126 0.77 PIK3CD (0.51) TRPM8PIK3CACYP1A2MEN1KMT2A
SCHEMBL2148626 0.76 TRPM8 (0.59) TRPM8MTOR
SCHEMBL13828761 0.76 ALDH1A1 (0.64) TRPM8MAPK1CYP1A2MEN1KMT2A
SCHEMBL3551816 0.74 MTOR (0.53) TRPM8PIK3CAMAPK1CYP1A2MEN1
SCHEMBL13406389 0.74 PIK3CA (0.51) TRPM8PIK3CAMAPK1CYP1A2MEN1
SCHEMBL13828754 0.73 PIK3CA (0.56) TRPM8PIK3CAMAPK1CYP1A2MEN1
SCHEMBL3558968 0.73 MTOR (0.53) PIK3CAMEN1KMT2AALDH1A1TSHR
SCHEMBL14725977 0.73 PIK3CA (0.52) TRPM8PIK3CAMAPK1CYP1A2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7696204-B2 Pharmaceutical compounds LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2010-04-13 US disclosed
US-7696204-B2 Pharmaceutical compounds LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2010-04-13 US disclosed
US-7696204-B2 Pharmaceutical compounds LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2010-04-13 US disclosed
US-20090156601-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2009-06-18 US disclosed
US-20090156601-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2009-06-18 US disclosed
US-20090156601-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2009-06-18 US disclosed
US-20090042884-A1 Pharmaceutical Compounds F.HOFFMANN-LA ROCHE AG (CH) 2009-02-12 US disclosed
US-20090042884-A1 Pharmaceutical Compounds F.HOFFMANN-LA ROCHE AG (CH) 2009-02-12 US disclosed
US-20090042884-A1 Pharmaceutical Compounds F.HOFFMANN-LA ROCHE AG (CH) 2009-02-12 US disclosed
EP-1951683-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2008-08-06 EP disclosed
WO-2007042810-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2007-04-19 WO disclosed
WO-2007042810-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2007-04-19 WO disclosed
WO-2007042806-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2007-04-19 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 (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-20090042884-A1 Pharmaceutical Compounds PIK3CA, JAK1, PIK3R1 TRPM8 4406/4885PIK3CA 1/4885MAPK1 224/4885
US-20090156601-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER NR3C1, NR4A3, NR4A1 TRPM8 2980/4885PIK3CA 137/4885MAPK1 379/4885

“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.