SCHEMBL13558441

SCHEMBL13558441

CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])CC1CO

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MMP2 P08253 2/20 0.44
ANPEP P15144 2/20 0.44
NR1H2 P55055 1/20 0.42
SRC P12931 8/20 0.37
DPP4 P27487 4/20 0.37
DPP8 Q6V1X1 4/20 0.37
DPP9 Q86TI2 4/20 0.37
DPP7 Q9UHL4 4/20 0.37
CYP1A2 P05177 1/20 0.35
POLB P06746 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2C19 P33261 1/20 0.35
CHRM2 P08172 1/20 0.33
CHRM1 P11229 1/20 0.33
CHRM3 P20309 1/20 0.33

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
SCHEMBL19914160 1.00 MMP2 (0.44) MMP2ANPEPNR1H2SRCDPP4
SCHEMBL15482307 1.00 MMP2 (0.44) MMP2ANPEPNR1H2SRCDPP4
SCHEMBL14069514 1.00 MMP2 (0.44) MMP2ANPEPNR1H2SRCDPP4
SCHEMBL18339741 1.00 MMP2 (0.44) MMP2ANPEPNR1H2SRCDPP4
SCHEMBL31751090 0.91 MMP2 (0.45) MMP2ANPEPNR1H2DPP4DPP8
SCHEMBL19910774 0.90 MMP2 (0.44) MMP2ANPEPNR1H2DPP4DPP8
SCHEMBL28590034 0.90 MMP2 (0.44) MMP2ANPEPNR1H2DPP4DPP8
SCHEMBL18309960 0.90 MMP2 (0.44) MMP2ANPEPNR1H2DPP4DPP8
SCHEMBL19898341 0.88 NR1H2 (0.38) MMP2ANPEPNR1H2SRCDPP8
SCHEMBL21150981 0.88 MMP2 (0.43) MMP2ANPEPNR1H2DPP4DPP8

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
US-10428080-B2 TBK/IKK inhibitor compounds and uses thereof MERCK PATENT GMBH (DE) 2019-10-01 US disclosed
US-20180244682-A1 TBK/IKK INHIBITOR COMPOUNDS AND USES THEREOF MERCK PATENT GMBH (DE) 2018-08-30 US disclosed
US-9988391-B2 TBK/IKK inhibitor compounds and uses thereof MERCK PATENT GMBH (DE) 2018-06-05 US disclosed
US-20160376283-A1 TBK/IKK INHIBITOR COMPOUNDS AND USES THEREOF MERCK PATENT GMBH (DE) 2016-12-29 US disclosed
EP-2537845-B1 6H-DIBENZO[B,E]OXEPINE DERIVED NONSTEROIDAL MINERALOCORTICOID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2014-03-19 EP disclosed
EP-2537845-A1 6H-dibenzo[B,E]oxepine derived nonsteroidal mineralocorticoid receptor antagonists Eli Lilly and Company (US) 2012-12-26 EP disclosed
EP-2235007-B1 6H-DIBENZ0 [B, E] OXEPINE DERIVED NONSTEROIDAL MINERALOCORTICOID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2012-10-31 EP disclosed
US-7994164-B2 Mineralocorticoid receptor antagonists and methods of use ELI LILLY AND COMPANY (US) 2011-08-09 US disclosed
WO-2009085584-A1 6H-DIBENZ0 [B, E] OXEPINE DERIVED NONSTEROIDAL MINERALOCORTICOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2009-07-09 WO disclosed
US-20090163472-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS AND METHODS OF USE ELI LILLY AND COMPANY 2009-06-25 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-10428080-B2 TBK/IKK inhibitor compounds and uses thereof NFKBIA, TBKBP1, TBK1 MMP2 4573/4885ANPEP 4168/4885NR1H2 751/4885
US-20090163472-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS AND METHODS OF USE NR3C2, MC2R, REN MMP2 2015/4885ANPEP 2686/4885NR1H2 87/4885
US-20180244682-A1 TBK/IKK INHIBITOR COMPOUNDS AND USES THEREOF NFKBIA, TBKBP1, TBK1 MMP2 4573/4885ANPEP 4168/4885NR1H2 751/4885
US-20160376283-A1 TBK/IKK INHIBITOR COMPOUNDS AND USES THEREOF NFKBIA, TBKBP1, TBK1 MMP2 4573/4885ANPEP 4168/4885NR1H2 751/4885

“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.