SCHEMBL4831318

SCHEMBL4831318

O=[N+]([O-])c1ccc(Cn2cnnn2)cc1

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 5/20 0.54
CYP19A1 P11511 2/20 0.51
KCNJ1 P48048 2/20 0.50
KCNH2 Q12809 1/20 0.50
KDM4E B2RXH2 2/20 0.46
MAPK1 P28482 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
MEN1 O00255 3/20 0.45
KMT2A Q03164 3/20 0.45
POLB P06746 2/20 0.45
ATM Q13315 1/20 0.45
ALDH1A1 P00352 2/20 0.45
LOXL2 Q9Y4K0 1/20 0.44
LMNA P02545 1/20 0.44
MAPT P10636 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
CYP1A2 P05177 1/20 0.43
CYP2C9 P11712 1/20 0.43

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
SCHEMBL3141993 0.77 CYP19A1 (0.57) TGM2CYP19A1KCNJ1KDM4EMEN1
SCHEMBL23913862 0.75 MAPK1 (0.53) CYP19A1KDM4EMAPK1L3MBTL1MEN1
SCHEMBL6115563 0.75 KCNJ1 (0.51) KCNJ1KDM4EMAPK1L3MBTL1MEN1
SCHEMBL7094207 0.74 CYP19A1 (0.55) TGM2CYP19A1KDM4EMAPK1MEN1
SCHEMBL994055 0.74 CYP19A1 (0.57) TGM2CYP19A1KDM4EMAPK1MEN1
SCHEMBL29788840 0.74 ALDH1A1 (0.65) CYP19A1KDM4EMAPK1L3MBTL1MEN1
SCHEMBL2532477 0.73 CYP19A1 (0.55) CYP19A1KDM4EMAPK1L3MBTL1MEN1
SCHEMBL21708921 0.72 ALDH1A1 (0.59) KDM4EMAPK1L3MBTL1MEN1KMT2A
SCHEMBL18028305 0.72 TGM2 (0.66) TGM2CYP19A1L3MBTL1MEN1KMT2A
SCHEMBL9978689 0.72 CYP19A1 (0.53) CYP19A1KDM4EMAPK1L3MBTL1MEN1

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-20080287438-A1 Agent for preventing or treating neuropathy MOMOSE YU 2008-11-20 US disclosed
US-7423159-B2 Agent for preventing or treating neuropathy TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-09-09 US disclosed
CN-1731994-A Prophylactic and therapeutic agent for neuropathy TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2006-02-08 CN disclosed
US-20060004069-A1 Agent for preventing or treating neuropathy TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-01-05 US disclosed
EP-1556032-A1 AGENT FOR PREVENTING OR TREATING NEUROPATHY Takeda Pharmaceutical Company Limited (JP) 2005-07-27 EP disclosed
WO-2004039365-A1 AGENT FOR PREVENTING OR TREATING NEUROPATHY TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2004-05-13 WO disclosed
EP-0497512-B1 Imidazole, triazole and tetrazole derivatives MERCK SHARP & DOHME (GB) 1997-09-24 EP disclosed
EP-0778275-A1 Process for the preparation of imidazole, triazole and tetrazole derivatives and their use as selective 5-HT-1 receptor agonists MERCK SHARP & DOHME LTD. (GB) 1997-06-11 EP disclosed
US-5602163-A SELECTIVE AGONISTS OF 5-HYDROXYTRYPTAMINE RECEPTORS; USEFUL IN TREATMENT OF MIGRAINE HEADACHES MERCK, SHARP & DOHME LTD. (GB) 1997-02-11 US disclosed
US-5602162-A TREATMENT AND/OR PREVENTION OF MIGRAINE MERCK, SHARP & DOHME LTD. (GB) 1997-02-11 US disclosed
US-5451588-A Treatment of migraines MERCK SHARP & DOHME LTD. (GB) 1995-09-19 US disclosed
US-5298520-A Triazole containing indole derivatives MERCK SHARP & DOHME LIMITED (GB) 1994-03-29 US disclosed
EP-0497512-A2 Imidazole, triazole and tetrazole derivatives MERCK SHARP & DOHME LTD. (GB) 1992-08-05 EP 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-20060004069-A1 Agent for preventing or treating neuropathy NR2C2, NR0B2, NR2E1 TGM2 1885/4885CYP19A1 790/4885KCNJ1 440/4885
US-20080287438-A1 Agent for preventing or treating neuropathy NR2C2, NR0B2, NR2E1 TGM2 1885/4885CYP19A1 790/4885KCNJ1 440/4885

“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.