SCHEMBL2175331

SCHEMBL2175331

CC(C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.46
PDK1 Q15118 1/20 0.46
PDK2 Q15119 1/20 0.46
PDK3 Q15120 1/20 0.46
PDK4 Q16654 1/20 0.46
AGTR2 P50052 3/20 0.45
NPC1 O15118 1/20 0.44
RAB9A P51151 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
HTR2C P28335 1/20 0.43
PSEN1 P49768 1/20 0.42
PSEN2 P49810 1/20 0.42
APH1B Q8WW43 1/20 0.42
NCSTN Q92542 1/20 0.42
APH1A Q96BI3 1/20 0.42
PSENEN Q9NZ42 1/20 0.42

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
SCHEMBL6944593 1.00 POLB (0.46) POLBPDK1PDK2PDK3PDK4
SCHEMBL2177134 1.00 POLB (0.46) POLBPDK1PDK2PDK3PDK4
SCHEMBL7347136 1.00 POLB (0.46) POLBPDK1PDK2PDK3PDK4
SCHEMBL13387830 0.92 POLB (0.45) POLBPDK1PDK2PDK3PDK4
SCHEMBL12234850 0.92 POLB (0.48) POLBPDK1PDK2PDK3PDK4
SCHEMBL13379347 0.91 PDK1 (0.47) POLBPDK1PDK2PDK3PDK4
SCHEMBL23364628 0.90 POLB (0.46) POLBPDK1PDK2PDK3PDK4
SCHEMBL13388734 0.90 POLB (0.44) POLBPDK1PDK2PDK3PDK4
SCHEMBL17124819 0.90 POLB (0.46) POLBPDK1PDK2PDK3PDK4
SCHEMBL6936752 0.89 POLB (0.50) POLBPDK1PDK2PDK3PDK4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9403805-B2 Antiviral compounds HOFFMANN-LA ROCHE INC. (US) 2016-08-02 US disclosed
US-9403805-B2 Antiviral compounds HOFFMANN-LA ROCHE INC. (US) 2016-08-02 US disclosed
US-9403805-B2 Antiviral compounds HOFFMANN-LA ROCHE INC. (US) 2016-08-02 US disclosed
US-20150274711-A1 Antiviral Compounds HOFFMANN-LA ROCHE INC. 2015-10-01 US disclosed
US-20150274711-A1 Antiviral Compounds HOFFMANN-LA ROCHE INC. 2015-10-01 US disclosed
US-20150274711-A1 Antiviral Compounds HOFFMANN-LA ROCHE INC. 2015-10-01 US disclosed
US-20150218146-A1 SUBSTITUTED OXINDOLE DERIVATIVES, MEDICAMENTS CONTAINING SAID DERIVATIVES AND USE THEREOF ABBVIE DEUTSCHLAND (DE) 2015-08-06 US disclosed
US-20150218146-A1 SUBSTITUTED OXINDOLE DERIVATIVES, MEDICAMENTS CONTAINING SAID DERIVATIVES AND USE THEREOF ABBVIE DEUTSCHLAND (DE) 2015-08-06 US disclosed
US-9090559-B2 Antiviral compounds HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-9090559-B2 Antiviral compounds HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-20090240045-A1 Organic Compounds NOVARTIS AG 2009-09-24 US disclosed
US-7452908-B2 Amide derivatives BANYU PHARMACEUTICAL CO., LTD. (JP) 2008-11-18 US disclosed
US-20080242683-A1 Organic Compounds NOVARTIS AG (CH) 2008-10-02 US disclosed
EP-1861412-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY Novartis AG (CH) 2007-12-05 EP disclosed
WO-2007063123-A1 SUBSTITUTED OXINDOL-DERIVATIVES, MEDICAMENTS CONTAINING SAID DERIVATIVES AND USE THEREOF ABBOTT GMBH & CO. KG (DE) 2007-06-07 WO disclosed
WO-2006097260-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY NOVARTIS AG (CH) 2006-09-21 WO disclosed
US-6809108-B1 SELECTIVE MUSCARINIC M3 RECEPTOR ANTAGONTS; REDUCED SIDE EFFECTS BANYU PHARMACEUTICAL CO., LTD. (JP) 2004-10-26 US disclosed
US-20040204369-A1 Novel amide derivatives MSD K.K. (JP) 2004-10-14 US disclosed
EP-1213281-B1 NOVEL AMIDE DERIVATIVES BANYU PHARMA CO LTD (JP) 2004-02-18 EP disclosed
EP-1213281-A1 NOVEL AMIDE DERIVATIVES BANYU PHARMACEUTICAL CO., LTD. (JP) 2002-06-12 EP 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 (5 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-20150274711-A1 Antiviral Compounds HAVCR2, EIF2AK2, MAVS POLB 269/4885PDK1 2774/4885PDK2 2382/4885
US-20040204369-A1 Novel amide derivatives CHRM3, CHRM1, CHRM2 POLB 3871/4885PDK1 4183/4885PDK2 3492/4885
US-20080242683-A1 Organic Compounds ADORA2A, ADORA3, ADORA1 POLB 1773/4885PDK1 1211/4885PDK2 1282/4885
US-20150218146-A1 SUBSTITUTED OXINDOLE DERIVATIVES, MEDICAMENTS CONTAINING SAID DERIVATIVES AND USE THEREOF AVPR2, AVPR1B, AVPR1A POLB 4776/4885PDK1 1460/4885PDK2 568/4885
US-20090240045-A1 Organic Compounds CYP3A43, CYP3A4, SLCO1B3 POLB 1340/4885PDK1 648/4885PDK2 849/4885

“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.