SCHEMBL177319

SCHEMBL177319

CCCCCCCCc1ccc(NCC2(NC(=O)O)COC(C)(C)OC2)cc1

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
SPHK1 Q9NYA1 7/20 0.43
THRA P10827 3/20 0.43
THRB P10828 3/20 0.43
PLK1 P53350 5/20 0.42
POLB P06746 1/20 0.41
S1PR1 P21453 3/20 0.41
S1PR3 Q99500 2/20 0.40
S1PR4 O95977 1/20 0.40
S1PR5 Q9H228 1/20 0.40
PLK3 Q9H4B4 1/20 0.40
SPHK2 Q9NRA0 1/20 0.40

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
SCHEMBL565825 0.87 S1PR1 (0.49) PLK1S1PR1S1PR3S1PR4S1PR5
SCHEMBL2830564 0.86 NPC1 (0.39) SPHK1THRATHRBPOLBSPHK2
SCHEMBL565901 0.86 SPHK1 (0.39) SPHK1THRATHRBPOLBSPHK2
SCHEMBL566312 0.78 S1PR1 (0.40) THRATHRBPLK1S1PR1S1PR3
SCHEMBL566313 0.77 S1PR1 (0.47) SPHK1PLK1S1PR1S1PR3S1PR4
SCHEMBL15796719 0.77 CYP4A11 (0.41) SPHK1PLK1PLK3SPHK2
SCHEMBL14721999 0.76 PPARA (0.34) SPHK1THRATHRBPLK1PLK3
SCHEMBL564904 0.76 S1PR1 (0.46) PLK1S1PR1
SCHEMBL566155 0.76 MOGAT2 (0.40) SPHK1PLK1S1PR1S1PR3S1PR4
SCHEMBL575036 0.75 S1PR1 (0.49) SPHK1PLK1S1PR1PLK3SPHK2

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
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
US-9181182-B2 S1P receptors modulators AKAAL PHARMA PTY LTD (AU) 2015-11-10 US 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-20120034270-A1 S1P Receptors Modulators AKAAL PHARMA PTY LTD (AU) 2012-02-09 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 (4 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 SPHK1 6/4885THRA 1275/4885THRB 949/4885
US-20120034270-A1 S1P Receptors Modulators S1PR1, S1PR5, S1PR3 SPHK1 6/4885THRA 2107/4885THRB 1324/4885
US-20110318388-A1 S1P Receptors Modulators and Their Use Thereof S1PR1, S1PR5, S1PR2 SPHK1 6/4885THRA 1275/4885THRB 949/4885
US-20140066427-A1 S1P Receptors Modulators and Their Use Thereof S1PR1, S1PR2, S1PR5 SPHK1 6/4885THRA 983/4885THRB 737/4885

“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.