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SCHEMBL517649

SCHEMBL517649

O=C(NC/C=C/CC1(C(=O)O)CC1)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1

nearest known ligand 0.35

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TP53 P04637 1/20 0.35
▸ CYP1A2 P05177 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ CYP2D6 P10635 1/20 0.35
▸ TSHR P16473 1/20 0.35
▸ TDP1 Q9NUW8 1/20 0.35
▸ MAOB P27338 1/20 0.35
▸ MEN1 O00255 1/20 0.34
▸ LMNA P02545 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ HTR1E P28566 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ S1PR3 Q99500 1/20 0.34
▸ ADRA1D P25100 2/20 0.34
▸ ADRA1A P35348 2/20 0.34
▸ ADRA1B P35368 2/20 0.34
▸ PTGES O14684 3/20 0.33
▸ C3AR1 Q16581 1/20 0.33
▸ BDKRB2 P30411 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
SCHEMBL517650 1.00 TP53 (0.35) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL7906848 0.90 MAOB (0.32) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL518198 0.90 MAOB (0.32) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL518199 0.87 TP53 (0.33) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL516967 0.87 TP53 (0.42) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL516984 0.84 TP53 (0.38) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL516985 0.84 TP53 (0.38) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL517200 0.84 TP53 (0.38) TP53CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL1079132 0.84 BCHE (0.35) TP53CYP1A2CYP3A4CYP2D6TSHR
Bicarbonate SCHEMBL1079990 0.83 BDKRB2 (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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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.