SCHEMBL177446

SCHEMBL177446

CCCOCc1ccc(C(=O)O)cc1[N+](=O)[O-]

nearest known ligand 0.57

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 13/20 0.53
CASP6 P55212 1/20 0.53
TSHR P16473 2/20 0.52
PDK1 Q15118 1/20 0.49
LMNA P02545 1/20 0.49
PLA2G4B P0C869 1/20 0.48

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
SCHEMBL17511817 0.88 HCAR3 (0.58) HCAR3CASP6TSHRLMNA
SCHEMBL16129686 0.88 CASP6 (0.54) HCAR3CASP6TSHRLMNA
SCHEMBL28748754 0.86 HCAR3 (0.51) HCAR3CASP6TSHRPDK1LMNA
SCHEMBL16129649 0.86 HCAR3 (0.56) HCAR3CASP6TSHRLMNA
SCHEMBL28545324 0.84 CASP6 (0.50) HCAR3CASP6TSHRPDK1LMNA
SCHEMBL4175596 0.83 CASP6 (0.58) HCAR3CASP6TSHRLMNA
SCHEMBL6180268 0.83 HCAR3 (0.64) HCAR3CASP6TSHRPDK1LMNA
SCHEMBL20757 0.82 PDK1 (0.68) HCAR3CASP6TSHRPDK1LMNA
SCHEMBL6950169 0.81 CASP6 (0.55) HCAR3CASP6TSHRPDK1LMNA
SCHEMBL13264670 0.81 CASP6 (0.55) HCAR3CASP6TSHRLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9707205-B2 S1P receptors modulators and their use thereof AKAAL PHARMA PTY LTD. (AU) 2017-07-18 US disclosed
EP-2344484-B1 S1P RECEPTORS MODULATORS AND USE THEREOF AKAAL PHARMA PTY LTD (AU) 2016-06-08 EP disclosed
US-20160038455-A1 S1P RECEPTORS MODULATORS AND THEIR USE THEREOF AKAAL PHARMA PTY LTD. (AU) 2016-02-11 US disclosed
US-9193716-B2 S1P receptors modulators and their use thereof AKAAL PHARMA PTY LTD. (AU) 2015-11-24 US disclosed
WO-2014063199-A1 ORGANIC COMPOUNDS AKAAL PHARMA PTY LTD (AU) 2014-05-01 WO disclosed
US-20140066427-A1 S1P Receptors Modulators and Their Use Thereof AKAAL PHARMA PTY LTD. (AU) 2014-03-06 US disclosed
US-8592399-B2 S1P receptors modulators and their use thereof AKAAL PHARMA PTY LTD. (AU) 2013-11-26 US disclosed
US-20110318388-A1 S1P Receptors Modulators and Their Use Thereof AKAAL PHARMA PTY LTD (AU) 2011-12-29 US disclosed
EP-2344484-A1 S1P RECEPTORS MODULATORS AND THEIR USE THEREOF Akaal Pharma Pty Ltd (AU) 2011-07-20 EP disclosed
WO-2010043000-A1 S1P RECEPTORS MODULATORS AND THEIR USE THEREOF AKAAL PHARMA PTY LTD (AU) 2010-04-22 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 (3 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-20160038455-A1 S1P RECEPTORS MODULATORS AND THEIR USE THEREOF S1PR1, S1PR5, S1PR2 HCAR3 185/4885CASP6 3912/4885TSHR 354/4885
US-20110318388-A1 S1P Receptors Modulators and Their Use Thereof S1PR1, S1PR5, S1PR2 HCAR3 185/4885CASP6 3912/4885TSHR 354/4885
US-20140066427-A1 S1P Receptors Modulators and Their Use Thereof S1PR1, S1PR2, S1PR5 HCAR3 203/4885CASP6 3642/4885TSHR 262/4885

“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.