SCHEMBL203530

SCHEMBL203530

CC(C)(C)OC(=O)NCCCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STK17B O94768 1/20 0.42
STK17A Q9UEE5 1/20 0.42
BRD4 O60885 3/20 0.41
CA12 O43570 4/20 0.37
CA1 P00915 4/20 0.37
CA2 P00918 4/20 0.37
CA9 Q16790 4/20 0.37
DYRK1A Q13627 1/20 0.37
FPR3 P25089 1/20 0.36
FPR2 P25090 1/20 0.36
BCHE P06276 5/20 0.36
ACHE P22303 4/20 0.36
CNR2 P34972 1/20 0.36
LATS1 O95835 1/20 0.36
EGFR P00533 1/20 0.36
RAF1 P04049 1/20 0.36
KDR P35968 1/20 0.36
MAP2K2 P36507 1/20 0.36
MAP2K1 Q02750 1/20 0.36
AURKB Q96GD4 1/20 0.36

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
SCHEMBL16748254 0.87 MAPK1 (0.45) STK17BSTK17ABRD4BCHECNR2
SCHEMBL1233074 0.87 STK17B (0.44) STK17BSTK17ABRD4BCHEACHE
SCHEMBL203808 0.85 STK17B (0.44) STK17BSTK17ABRD4CA12CA1
SCHEMBL1036949 0.85 BRD4 (0.44) STK17BSTK17ABRD4BCHEACHE
SCHEMBL1231851 0.84 BCL2 (0.46) BRD4
SCHEMBL3868943 0.83 MAPT (0.43) BCHEACHEMAPK1LMNAHPGD
SCHEMBL3868941 0.83 MAPT (0.43) BCHEACHEMAPK1LMNAHPGD
SCHEMBL5415676 0.82 NPC1 (0.46) EGFRRAF1KDRMAP2K2MAP2K1
SCHEMBL4394795 0.82 BCL2 (0.46) BRD4
SCHEMBL202444 0.81 PTGES (0.41) EGFRMAPK1LMNAHPGDATM

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-8088788-B2 Substituted fused[1,2] imidazo[4,5-c] ring compounds and methods 3M INNOVATIVE PROPERTIES COMPANY (US) 2012-01-03 US disclosed
US-7888349-B2 Piperazine, [1,4]Diazepane, [1,4]Diazocane, and [1,5]Diazocane fused imidazo ring compounds 3M INNOVATIVE PROPERTIES COMPANY (US) 2011-02-15 US disclosed
US-20090221551-A1 SUBSTITUTED FUSED[1,2] IMIDAZO[4,5C] RING COMPOUNDS AND METHODS PFIZER INC. 2009-09-03 US disclosed
WO-2007106852-A2 SUBSTITUTED FUSED[1,2]IMIDAZO[4,5-C] RING COMPOUNDS AND METHODS COLEY PHARMACEUTICAL GROUP, INC. (US) 2007-09-20 WO disclosed
US-20070167476-A1 Piperazine, [1,4]Diazepane, [1,4]Diazocane, and [1,5]Diazocane fused imidazo ring compounds 3M INNOVATIVE PROPERTIES COMPANY 2007-07-19 US disclosed
EP-1699792-A1 PIPERAZINE, 1,4¨DIAZEPANE, 1,4¨DIAZOCANE, AND 1,5¨DIAZOCANE FUSED IMIDAZO RING COMPOUNDS 3M Innovative Properties Company (US) 2006-09-13 EP disclosed
WO-2005066172-A1 PIPERAZINE, [1,4]DIAZEPANE, [1,4]DIAZOCANE, AND [1,5]DIAZOCANE FUSED IMIDAZO RING COMPOUNDS 3M INNOVATIVE PROPERTIES COMPANY (US) 2005-07-21 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-20070167476-A1 Piperazine, [1,4]Diazepane, [1,4]Diazocane, and [1,5]Diazocane fused imidazo ring compounds IL4, IL2, IL5 STK17B 2414/4885STK17A 1371/4885BRD4 38/4885
US-20090221551-A1 SUBSTITUTED FUSED[1,2] IMIDAZO[4,5C] RING COMPOUNDS AND METHODS IL2, IFNG, IL4 STK17B 3985/4885STK17A 2780/4885BRD4 170/4885

“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.