SCHEMBL2811944

SCHEMBL2811944

CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(N3CCOCC3)c2[N+](=O)[O-])CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 4/20 0.44
MTOR P42345 4/20 0.44
PIK3CG P48736 4/20 0.44
ATR Q13535 2/20 0.44
AURKB Q96GD4 1/20 0.44
RECQL P46063 1/20 0.41
ALDH1A1 P00352 3/20 0.41
MAPT P10636 3/20 0.41
MAPK1 P28482 2/20 0.41
NPC1 O15118 1/20 0.41
HTT P42858 1/20 0.41
RAB9A P51151 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
CHRM3 P20309 1/20 0.41
PDE4A P27815 1/20 0.41
PDE4B Q07343 1/20 0.41
PDE4C Q08493 1/20 0.41
PDE4D Q08499 1/20 0.41
LMNA P02545 1/20 0.41
GPR119 Q8TDV5 2/20 0.40

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
SCHEMBL1693887 0.94 ALDH1A1 (0.44) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL3403186 0.92 ALDH1A1 (0.39) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL3401953 0.85 PIK3CA (0.49) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL4024871 0.85 ALDH1A1 (0.47) ALDH1A1MAPTMAPK1NPC1HTT
SCHEMBL3407918 0.83 ACKR3 (0.41) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL1694107 0.82 PDE4A (0.52) ALDH1A1MAPTMAPK1HTTCHRM3
SCHEMBL3399369 0.82 PIK3CA (0.38) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL4188153 0.81 ALDH1A1 (0.40) ALDH1A1MAPTMAPK1NPC1HTT
SCHEMBL14852944 0.79 PDE4A (0.45) PIK3CAMTORPIK3CGATRAURKB
SCHEMBL14841528 0.79 CTSK (0.42) PIK3CAMTORPIK3CGATRAURKB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2411387-B1 PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLE SULFONAMIDES AND THEIR USE IN CANCER THERAPY VETDC INC (US) 2015-08-19 EP disclosed
US-9108980-B2 Pyrimidinyl and 1,3,5-triazinyl benzimidazole sulfonamides and their use in cancer therapy VETDC, INC. (US) 2015-08-18 US disclosed
US-20150038486-A1 PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLE SULFONAMIDES AND THEIR USE IN CANCER THERAPY ELANCO US INC. 2015-02-05 US disclosed
US-8772287-B2 Pyrimidinyl and 1,3,5-triazinyl benzimidazole sulfonamides and their use in cancer therapy VETDC, INC. (US) 2014-07-08 US disclosed
US-20130289016-A1 PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLE SULFONAMIDES AND THEIR USE IN CANCER THERAPY ELANCO US INC. 2013-10-31 US disclosed
US-8461158-B2 Pyrimidinyl and 1,3,5-triazinyl benzimidazole sulfonamides and their use in cancer therapy PATHWAY THERAPEUTICS INC. (US) 2013-06-11 US disclosed
EP-2252296-A1 3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES Wyeth LLC (US) 2010-11-24 EP disclosed
US-20100249099-A1 PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLE SULFONAMIDES AND THEIR USE IN CANCER THERAPY PATHWAY THERAPEUTICS LIMITED (NZ) 2010-09-30 US disclosed
WO-2009091788-A1 3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE COMPOUNDS, THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH (US) 2009-07-23 WO disclosed
US-20090181963-A1 3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE COMPOUNDS, THEIR USE AS mTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES WYETH (US) 2009-07-16 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 (4 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-20100249099-A1 PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLE SULFONAMIDES AND THEIR USE IN CANCER THERAPY PAICS, CCNI, TYMS PIK3CA 99/4885MTOR 802/4885PIK3CG 222/4885
US-20090181963-A1 3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE COMPOUNDS, THEIR USE AS mTOR KINASE AND PI3 KINASE INHIBITORS, AND THEIR SYNTHESES MTOR, PIK3CA, PIK3CD PIK3CA 2/4885MTOR 1/4885PIK3CG 4/4885
US-20150038486-A1 PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLE SULFONAMIDES AND THEIR USE IN CANCER THERAPY PAICS, CCNI, TYMS PIK3CA 99/4885MTOR 802/4885PIK3CG 222/4885
US-20130289016-A1 PYRIMIDINYL AND 1,3,5-TRIAZINYL BENZIMIDAZOLE SULFONAMIDES AND THEIR USE IN CANCER THERAPY PAICS, CCNI, TYMS PIK3CA 99/4885MTOR 802/4885PIK3CG 222/4885

“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.