SCHEMBL3040971

SCHEMBL3040971

O=C(O)[C@H]1c2ccccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21

nearest known ligand 0.56

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ACE P12821 5/20 0.56
FABP5 Q01469 3/20 0.45
FABP7 O15540 2/20 0.45
KEAP1 Q14145 7/20 0.43
NFE2L2 Q16236 3/20 0.41
ATM Q13315 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41

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
SCHEMBL16465859 1.00 ACE (0.56) ACEFABP5FABP7KEAP1NFE2L2
SCHEMBL800088 1.00 ACE (0.56) ACEFABP5FABP7KEAP1NFE2L2
SCHEMBL3366520 0.88 ACE (0.54) ACEFABP5FABP7
SCHEMBL30951904 0.88 ACE (0.54) ACEFABP5FABP7
SCHEMBL21899390 0.88 ACE (0.54) ACEFABP5FABP7
SCHEMBL8218878 0.87 ACE (0.42) ACEFABP5FABP7KEAP1
SCHEMBL6951881 0.86 ACE (0.42) ACEFABP5FABP7
SCHEMBL7344341 0.85 ACE (0.61) ACE
SCHEMBL8222372 0.84 ACE (0.40) ACEFABP5FABP7KEAP1
SCHEMBL5856041 0.83 MTNR1B (0.45) ACEFABP5FABP7KEAP1NFE2L2

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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10906886-B2 Substituted 5,6,7,8-tetrahydroimidazo[1,5-a]pyrazines as factor xia inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2021-02-02 US disclosed
US-20180265494-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-09-20 US disclosed
EP-2899183-B1 Substituted Tetrahydroisoquinoline Compounds as Factor Xia Inhibitors BRISTOL MYERS SQUIBB CO (US) 2018-09-19 EP disclosed
US-10000466-B2 Substituted 4,5,6,7-tetrahydropyrazolo[3,4-c]pyridines as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2018-06-19 US disclosed
US-20170305880-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-10-26 US disclosed
US-9725435-B2 Substituted 4,5,6,7-tetrahydropyrazolo[4,3-c]pyridines as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-08-08 US disclosed
EP-2328865-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-05-31 EP disclosed
US-20160289209-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-10-06 US disclosed
US-9394276-B2 Substituted 1,2,3,4-tetrahydro-2,6-naphthyridines as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2016-07-19 US disclosed
US-20150315200-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-11-05 US disclosed
US-8383094-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2013-02-26 US disclosed
US-8039467-B2 Compounds for the treatment of inflammatory disorders SCHERING CORPORATION (US) 2011-10-18 US disclosed
US-20100145048-A1 COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS SCHERING CORPORATION 2010-06-10 US disclosed
US-20100080772-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-01 US disclosed
US-7652020-B2 novel hydantoin derivatives to inhibit matrix metalloproteinases (MMPs), a disintegrin and metalloproteases (ADAMs) and/or tumor necrosis factor alpha converting enzyme (TACE) and in so doing prevent the release of tumor necrosis factor alpha (TNF- alpha ); autoimmune diseases; side effect reduction SCHERING CORPORATION (US) 2010-01-26 US disclosed
US-7652020-B2 novel hydantoin derivatives to inhibit matrix metalloproteinases (MMPs), a disintegrin and metalloproteases (ADAMs) and/or tumor necrosis factor alpha converting enzyme (TACE) and in so doing prevent the release of tumor necrosis factor alpha (TNF- alpha ); autoimmune diseases; side effect reduction SCHERING CORPORATION (US) 2010-01-26 US disclosed
US-7638513-B2 Compounds for the treatment of inflammatory disorders SCHERING CORPORATION (US) 2009-12-29 US disclosed
US-20070167426-A1 Compounds for the treatment of inflammatory disorders and microbial diseases SCHERING CORPORATION 2007-07-19 US disclosed
US-20070167426-A1 Compounds for the treatment of inflammatory disorders and microbial diseases SCHERING CORPORATION 2007-07-19 US disclosed
US-20060178366-A1 Compounds for the treatment of inflammatory disorders SCHERING CORPORATION 2006-08-10 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 (10 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-20070167426-A1 Compounds for the treatment of inflammatory disorders and microbial diseases MMP12, ADAMTS1, ADAM33 ACE 92/4885FABP5 1029/4885FABP7 985/4885
US-10000466-B2 Substituted 4,5,6,7-tetrahydropyrazolo[3,4-c]pyridines as factor XIa inhibitors F12, TFPI, F11 ACE 228/4885FABP5 3906/4885FABP7 4221/4885
US-20170305880-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS TFPI, TFPI2, KLKB1 ACE 171/4885FABP5 4013/4885FABP7 4166/4885
US-20150315200-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS TFPI, TFPI2, KLKB1 ACE 171/4885FABP5 4013/4885FABP7 4166/4885
US-10906886-B2 Substituted 5,6,7,8-tetrahydroimidazo[1,5-a]pyrazines as factor xia inhibitors TFPI, F12, F11 ACE 125/4885FABP5 2903/4885FABP7 4606/4885
US-20100080772-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS ACE 865/4885FABP5 1316/4885FABP7 1968/4885
US-20060178366-A1 Compounds for the treatment of inflammatory disorders MMP12, ADAMTS1, TNF ACE 212/4885FABP5 1273/4885FABP7 1039/4885
US-20100145048-A1 COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS TNF, MMP12, MMP8 ACE 110/4885FABP5 1373/4885FABP7 1424/4885
US-20180265494-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS TFPI, TFPI2, KLKB1 ACE 171/4885FABP5 4013/4885FABP7 4166/4885
US-20160289209-A1 SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS TFPI, TFPI2, KLKB1 ACE 171/4885FABP5 4013/4885FABP7 4166/4885

“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.