SCHEMBL516846

SCHEMBL516846

CCOC(=O)C(C)CCCCNC(=O)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
TSHR P16473 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
ATM Q13315 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
ADRA1D P25100 2/20 0.35
ADRA1A P35348 2/20 0.35
ADRA1B P35368 2/20 0.35
BCHE P06276 4/20 0.34
ACHE P22303 4/20 0.34
CACNA1F O60840 1/20 0.34
CACNA1D Q01668 1/20 0.34
CACNA1S Q13698 1/20 0.34
CACNA1C Q13936 1/20 0.34
PTGES O14684 1/20 0.34
PTGS2 P35354 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
SCHEMBL517018 0.92 TP53 (0.43) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL1725285 0.91 TP53 (0.42) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL16457356 0.90 TP53 (0.43) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL16458014 0.87 TP53 (0.41) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL7913120 0.87 L3MBTL1 (0.36) CYP1A2CYP3A4CYP2D6TSHRATM
SCHEMBL517076 0.86 TDP1 (0.43) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL518071 0.86 TP53 (0.45) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL517472 0.85 TDP1 (0.42) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL517249 0.85 TDP1 (0.42) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL517236 0.85 TDP1 (0.43) TP53CYP1A2CYP3A4CYP2D6TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2406215-B1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER IP GMBH (DE) 2014-04-16 EP disclosed
EP-2406215-B1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER IP GMBH (DE) 2014-04-16 EP disclosed
US-8642592-B2 Oxo-heterocyclically substituted alkyl carboxylic acids and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-04 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-8642592-B2 Oxo-heterocyclically substituted alkyl carboxylic acids and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-04 US disclosed
US-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-02-02 US disclosed
US-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-02-02 US disclosed
US-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-02-02 US disclosed
EP-2406215-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF Bayer Pharma Aktiengesellschaft (DE) 2012-01-18 EP disclosed
WO-2010102717-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-09-16 WO disclosed
WO-2010102717-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-09-16 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 (1 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-20120028971-A1 OXO-HETEROCYCLICALLY SUBSTITUTED ALKYL CARBOXYLIC ACIDS AND USE THEREOF AADAC, OTC, HCAR2 TP53 2138/4885CYP1A2 214/4885CYP3A4 355/4885

“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.