SCHEMBL12312129

SCHEMBL12312129

COc1cc(N2CCN(CC(=O)NC(C)C)CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.62

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 7/20 0.62
▸ LMNA P02545 2/20 0.62
▸ SIRT6 Q8N6T7 2/20 0.60
▸ KMT2A Q03164 3/20 0.56
▸ MAPT P10636 7/20 0.50
▸ SMN1; SMN2 Q16637 2/20 0.50
▸ MEN1 O00255 1/20 0.50
▸ GFER P55789 1/20 0.50
▸ HTT P42858 3/20 0.49
▸ GAA P10253 1/20 0.49
▸ KDM4E B2RXH2 1/20 0.46
▸ CYP1A2 P05177 2/20 0.46
▸ CYP2C9 P11712 2/20 0.46
▸ CYP2C19 P33261 2/20 0.46
▸ CYP3A4 P08684 1/20 0.46
▸ MAPK1 P28482 1/20 0.45
▸ PTGDR Q13258 1/20 0.44
▸ HTR6 P50406 1/20 0.44
▸ L3MBTL1 Q9Y468 1/20 0.44

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
SCHEMBL12311966 0.84 GFER (0.54) ALDH1A1LMNAKMT2AMAPTSMN1; SMN2
SCHEMBL12312324 0.83 GFER (0.53) ALDH1A1LMNAKMT2AMAPTSMN1; SMN2
SCHEMBL2203992 0.81 SIRT6 (0.69) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL30679040 0.80 SIRT6 (0.74) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL2226779 0.80 SIRT6 (0.74) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL3316399 0.79 SIRT6 (0.73) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL12312123 0.78 SIRT6 (0.67) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL6367942 0.78 ALDH1A1 (1.00) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL29788578 0.78 ALDH1A1 (1.00) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL310468 0.78 SIRT6 (0.74) ALDH1A1LMNASIRT6MAPTKDM4E

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-8263590-B2 Pyrimidine derivatives NOVARTIS AG (CH) 2012-09-11 — — US disclosed
US-20110201606-A1 PYRIMIDINE DERIVATIVES NOVARTIS AG (CH) 2011-08-18 — — US disclosed
US-7964592-B2 2,4-di (phenylamino) pyrimidines useful in the treatment of neoplastic diseases, inflammatory and immune system disorders NOVARTIS AG (CH) 2011-06-21 — — US disclosed
US-20110098280-A1 2,4-PYRIMIDINEDIAMINES USEFUL IN THE TREATMENT OF NEOPLASTIC DISEASES, INFLAMMATORY AND IMMUNE SYSTEM DISORDERS NOVARTIS AG (CH) 2011-04-28 — — US disclosed
US-7893074-B2 inhibition of focal adhesion kinase or/and IGF-1 Receptor; for example: 2-[2-(2,5-Dimethoxy-phenylamino)-5-nitro-pyrimidin-4-ylamino]-N-methyl-benzenesulfonamide NOVARTIS AG (CH) 2011-02-22 — — US disclosed
EP-1606265-B1 2, 4- DI (PHENYLAMINO) PYRIMIDINES USEFUL IN THE TREATMENT OF NEOPLASTIC DISEASES, INFLAMMATORY AND IMMUNE SYSTEM DISORDERS NOVARTIS AG (CH) 2011-02-02 — — EP disclosed
US-20080132504-A1 2, 4-Pyrimidinediamines Useful In The Treatment Of Neoplastic Diseases, Inflammatory And Immune System Disorders NOVARTIS INTERNATIONAL PHARMACEUTICAL LTD. (BM) 2008-06-05 — — 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 (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-20110098280-A1 2,4-PYRIMIDINEDIAMINES USEFUL IN THE TREATMENT OF NEOPLASTIC DISEASES, INFLAMMATORY AND IMMUNE SYSTEM DISORDERS TYMS, TYMP, DPYD ALDH1A1 587/4885LMNA 3426/4885SIRT6 2287/4885
US-20080132504-A1 2, 4-Pyrimidinediamines Useful In The Treatment Of Neoplastic Diseases, Inflammatory And Immune System Disorders TYMS, TYMP, DPYD ALDH1A1 647/4885LMNA 3066/4885SIRT6 2197/4885
US-20110201606-A1 PYRIMIDINE DERIVATIVES DPYD, TYMP, TYMS ALDH1A1 955/4885LMNA 3279/4885SIRT6 1049/4885

“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.

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