SCHEMBL12534995

SCHEMBL12534995

[C-]#[N+]c1c(N)nc(SCc2nc(-c3ccccc3)oc2C(=O)OC)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADORA1 P30542 14/20 0.44
▸ ADORA2B P29275 8/20 0.44
▸ HTR1B P28222 1/20 0.38
▸ OPRK1 P41145 1/20 0.38
▸ FFAR4 Q5NUL3 1/20 0.38
▸ SIGMAR1 Q99720 1/20 0.38
▸ ADORA3 P0DMS8 1/20 0.36
▸ ADORA2A P29274 1/20 0.36
▸ KDM4E B2RXH2 2/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ HPGD P15428 2/20 0.35
▸ HSD17B10 Q99714 2/20 0.35
▸ NPSR1 Q6W5P4 1/20 0.35
▸ MEN1 O00255 1/20 0.35
▸ USP2 O75604 1/20 0.35
▸ TP53 P04637 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ ALOX15 P16050 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ L3MBTL1 Q9Y468 1/20 0.35

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
SCHEMBL12534998 1.00 ADORA1 (0.44) ADORA1ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12553061 0.93 ADORA1 (0.51) ADORA1ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12552933 0.93 ADORA1 (0.51) ADORA1ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12534907 0.89 ADORA1 (0.45) ADORA1ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12534902 0.88 ADORA1 (0.41) ADORA1ADORA2BADORA3ADORA2AKDM4E
SCHEMBL12534896 0.88 ADORA1 (0.41) ADORA1ADORA2BADORA3ADORA2AKDM4E
SCHEMBL12534947 0.87 ADORA1 (0.37) ADORA1ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12534957 0.87 ADORA1 (0.37) ADORA1ADORA2BHTR1BOPRK1FFAR4
SCHEMBL12535218 0.86 ADORA1 (0.44) ADORA1ADORA2BADORA3KDM4EALDH1A1
SCHEMBL12534938 0.85 ADORA1 (0.42) ADORA1ADORA2BADORA3ADORA2AKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9095582-B2 Substituted aryloxazoles and their use BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-08-04 — — US disclosed
US-20140162981-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-06-12 — — US disclosed
US-8440700-B2 Substituted aryloxazoles and their use BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-05-14 — — US disclosed
US-20110130377-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-06-02 — — 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 (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-20110130377-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE AADAC, CYP4X1, AGXT ADORA1 3589/4885ADORA2B 3694/4885HTR1B 1538/4885
US-20140162981-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE CYP4X1, AHR, AGXT ADORA1 2450/4885ADORA2B 3238/4885HTR1B 1592/4885

“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.

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