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SCHEMBL518302

SCHEMBL518302

C=C(C)C(=O)N[C@@H](C(=O)NC(CC)CC)C(C)C

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ TGFBR1 P36897 1/20 0.40
▸ MMP1 P03956 2/20 0.39
▸ MMP2 P08253 2/20 0.39
▸ CA12 O43570 1/20 0.39
▸ CA1 P00915 1/20 0.39
▸ CA2 P00918 1/20 0.39
▸ MMP8 P22894 1/20 0.39
▸ CA9 Q16790 1/20 0.39
▸ PLA2G2A P14555 1/20 0.34
▸ PLA2G5 P39877 1/20 0.34
▸ CTSD P07339 1/20 0.31
▸ MMP3 P08254 1/20 0.31
▸ HTT P42858 1/20 0.30
▸ RXFP1 Q9HBX9 1/20 0.30

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
SCHEMBL4957746 1.00 TGFBR1 (0.40) TGFBR1MMP1MMP2CA12CA1
SCHEMBL251225 0.88 TGFBR1 (0.39) TGFBR1MMP1MMP2CA12CA1
SCHEMBL11674951 0.81 TGFBR1 (0.50) TGFBR1MMP1MMP2CA12CA1
SCHEMBL7999214 0.74 TGFBR1 (0.52) TGFBR1CA1CA2PLA2G2APLA2G5
SCHEMBL7999217 0.74 TGFBR1 (0.52) TGFBR1CA1CA2PLA2G2APLA2G5
SCHEMBL8674245 0.73 TGFBR1 (0.38) TGFBR1HTT
Hydrochloric Acid SCHEMBL22264053 0.73 TGFBR1 (0.43) TGFBR1MMP1MMP2CA12CA1
SCHEMBL8375421 0.72 TGFBR1 (0.41) TGFBR1PLA2G2APLA2G5RXFP1
SCHEMBL1944434 0.72 TGFBR1 (0.55) TGFBR1MMP1MMP2CA12CA1
SCHEMBL28246144 0.72 TGFBR1 (0.55) TGFBR1MMP1MMP2CA12CA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8987256-B2 Oxo-heterocyclic substituted carboxylic acid derivatives and the use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-03-24 — — US disclosed
US-8796324-B2 Substituted 2-acetamido-5-aryl-1,2,4-triazolones and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-08-05 — — US disclosed
US-8642592-B2 Oxo-heterocyclically substituted alkyl carboxylic acids and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-04 — — US disclosed
US-20130005704-A1 SUBSTITUTED ARYLIMIDAZOLONE AND TRIAZOLONE AS INHIBITORS OF VASOPRESSIN RECEPTORS BAYER PHARMA AKTIENGESELLSHAFT (DE) 2013-01-03 — — US disclosed
US-20120238607-A1 SUBSTITUTED 2-ACETAMIDO-5-ARYL-1,2,4-TRIAZOLONES AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-09-20 — — US disclosed
US-8202895-B2 Substituted 2-acetamido-5-aryl-1,2,4-triazolones and use thereof BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-06-19 — — US disclosed
US-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-02-02 — — US disclosed
US-8084481-B2 Substituted arylimidazolone and triazolone as inhibitors of vasopressin receptors BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2011-12-27 — — US disclosed
US-20110034450-A1 OXO-HETEROCYCLIC SUBSTITUTED CARBOXYLIC ACID DERIVATIVES AND THE USE THEREOF BAYER SCHERING PHARMA AKTIEGESELLSCHAFT (DE) 2011-02-10 — — US disclosed
US-20100261771-A1 SUBSTITUTED 2-ACETAMIDO-5-ARYL-1,2,4-TRIAZOLONES AND USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-10-14 — — US disclosed
US-20090312381-A1 Substituted Arylimidazolone and Triazolone as Inhibitors of Vasopressin Receptors BAYER HEALTHCARE AG (DE) 2009-12-17 — — US disclosed
EP-1554246-B1 DIHYDROPYRIDINONE DERIVATIVES AS HNE INHIBITORS BAYER HEALTHCARE AG (DE) 2007-08-22 — — EP disclosed
US-7230017-B2 Dihydropyridinone derivatives BAYER HEALTHCARE AG (DE) 2007-06-12 — — US disclosed
US-20060100207-A1 Dihydropyridinone derivatives BAYER HEALTHCARE AG (DE) 2006-05-11 — — US disclosed
EP-1554246-A2 DIHYDROPYRIDINONE DERIVATIVES AS HNE INHIBITORS Bayer HealthCare AG (DE) 2005-07-20 — — EP disclosed
WO-2004020410-A2 DIHYDROPYRIDINONE DERIVATIVES AS HNE INHIBITORS BAYER HEALTHCARE AG (DE) 2004-03-11 — — 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 (7 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-20060100207-A1 Dihydropyridinone derivatives TNNI3, DHPS, TNNT2 TGFBR1 3938/4885MMP1 1663/4885MMP2 3134/4885
US-20090312381-A1 Substituted Arylimidazolone and Triazolone as Inhibitors of Vasopressin Receptors AVPR2, AVPR1A, AVPR1B TGFBR1 2265/4885MMP1 2763/4885MMP2 1662/4885
US-20120238607-A1 SUBSTITUTED 2-ACETAMIDO-5-ARYL-1,2,4-TRIAZOLONES AND USE THEREOF AADAC, NAT1, TNNT2 TGFBR1 3709/4885MMP1 3541/4885MMP2 3165/4885
US-20110034450-A1 OXO-HETEROCYCLIC SUBSTITUTED CARBOXYLIC ACID DERIVATIVES AND THE USE THEREOF OTC, PC, HCAR2 TGFBR1 4720/4885MMP1 3451/4885MMP2 2791/4885
US-20100261771-A1 SUBSTITUTED 2-ACETAMIDO-5-ARYL-1,2,4-TRIAZOLONES AND USE THEREOF AADAC, NAT1, TNNT2 TGFBR1 3709/4885MMP1 3541/4885MMP2 3165/4885
US-20130005704-A1 SUBSTITUTED ARYLIMIDAZOLONE AND TRIAZOLONE AS INHIBITORS OF VASOPRESSIN RECEPTORS AVPR2, AVPR1A, AVPR1B TGFBR1 2265/4885MMP1 2763/4885MMP2 1662/4885
US-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF AADAC, OTC, HCAR2 TGFBR1 4739/4885MMP1 3145/4885MMP2 2650/4885

“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.