SCHEMBL9035409

SCHEMBL9035409

COc1ccc(OC(C)C)c([N+](=O)[O-])c1

nearest known ligand 0.56

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.56
ALDH1A1 P00352 6/20 0.54
MAPK1 P28482 2/20 0.54
RAB9A P51151 2/20 0.48
MAPT P10636 5/20 0.46
THRB P10828 1/20 0.46
HPGD P15428 2/20 0.46
AKR1C3 P42330 2/20 0.45
AKR1C2 P52895 2/20 0.45
KDM4E B2RXH2 2/20 0.44
NPC1 O15118 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
XDH P47989 1/20 0.44
LMNA P02545 1/20 0.43
HTR7 P34969 1/20 0.43
HTT P42858 1/20 0.43
MEN1 O00255 1/20 0.43
KMT2A Q03164 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
SCHEMBL15283508 0.87 ALDH1A1 (0.47) PDK1ALDH1A1MAPK1RAB9AMAPT
SCHEMBL27929922 0.87 PDK1 (0.52) PDK1ALDH1A1MAPK1MAPTTHRB
SCHEMBL31585248 0.86 ALDH1A1 (0.52) ALDH1A1MAPK1RAB9AMAPTTHRB
SCHEMBL4063903 0.84 ALDH1A1 (0.61) ALDH1A1MAPK1RAB9AMAPTTHRB
SCHEMBL29650091 0.84 ALDH1A1 (0.61) ALDH1A1MAPK1RAB9AMAPTTHRB
SCHEMBL28218587 0.83 ALDH1A1 (0.59) ALDH1A1MAPK1RAB9AMAPTTHRB
SCHEMBL532051 0.83 MAPT (0.49) PDK1ALDH1A1MAPK1RAB9AMAPT
SCHEMBL30768275 0.82 ALDH1A1 (0.46) PDK1ALDH1A1MAPK1MAPTSMN1; SMN2
SCHEMBL25323753 0.80 RAB9A (0.54) ALDH1A1MAPK1RAB9AMAPTHPGD
SCHEMBL29749825 0.80 PDK1 (0.58) PDK1ALDH1A1MAPK1MAPTHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0365328-B1 Pyridine derivatives ZENECA LTD (GB) 1996-04-03 EP claimed
US-5053415-A Antiischemic, antiinflammatory, antiarthritic agents, cardiovascular disorders IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1991-10-01 US claimed
EP-0365328-A2 Pyridine derivatives ZENECA LIMITED (GB) 1990-04-25 EP claimed
US-8263590-B2 Pyrimidine derivatives NOVARTIS AG (CH) 2012-09-11 US disclosed
EP-1660458-B1 2, 4-PYRIMIDINEDIAMINES USEFUL IN THE TREATMENT OF NEOPLASTIC DISEASES, INFLAMMATORY AND IMMUNE SYSTEM DISORDERS NOVARTIS AG (CH) 2012-01-25 EP 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
EP-2287156-A1 2,4-Di(phenylamino)-pyrimidines useful in the treatment of neoplastic diseases, inflammatory and immune system disorders Novartis AG (CH) 2011-02-23 EP 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-2275413-A1 2,4-di(phenylamino)-pyrimidines useful in the treatment of neoplastic diseases, inflammatory and immune system disorders. Novartis AG (CH) 2011-01-19 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
EP-0365328-B1 Pyridine derivatives ZENECA LTD (GB) 1996-04-03 EP disclosed
US-5053415-A Antiischemic, antiinflammatory, antiarthritic agents, cardiovascular disorders IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1991-10-01 US disclosed
EP-0365328-A2 Pyridine derivatives ZENECA LIMITED (GB) 1990-04-25 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 (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 PDK1 854/4885ALDH1A1 587/4885MAPK1 2478/4885
US-20080132504-A1 2, 4-Pyrimidinediamines Useful In The Treatment Of Neoplastic Diseases, Inflammatory And Immune System Disorders TYMS, TYMP, DPYD PDK1 830/4885ALDH1A1 647/4885MAPK1 2873/4885
US-20110201606-A1 PYRIMIDINE DERIVATIVES DPYD, TYMP, TYMS PDK1 254/4885ALDH1A1 955/4885MAPK1 4108/4885

“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.