SCHEMBL9998210

SCHEMBL9998210

COc1ccc(COc2ccc(CN3CC(C(=O)O)C3)cc2)cc1C12CC3CC(CC(C3)C1)C2

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 17/20 1.00
S1PR5 Q9H228 16/20 0.58
HTR2A P28223 1/20 0.58
KCNH2 Q12809 1/20 0.58
SIGMAR1 Q99720 1/20 0.58
PDGFRA P16234 2/20 0.52
PDCD1 Q15116 1/20 0.51
CD274 Q9NZQ7 1/20 0.51
LTK P29376 1/20 0.50
TAOK1 Q7L7X3 1/20 0.50
ROCK1 Q13464 1/20 0.48
S1PR3 Q99500 4/20 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
SCHEMBL178072 0.92 S1PR1 (0.84) S1PR1S1PR5HTR2AKCNH2SIGMAR1
SCHEMBL9998521 0.90 S1PR1 (0.82) S1PR1S1PR5HTR2AKCNH2SIGMAR1
SCHEMBL12038134 0.86 S1PR1 (0.76) S1PR1S1PR5PDCD1CD274
SCHEMBL6570369 0.83 S1PR1 (0.71) S1PR1
SCHEMBL15517477 0.78 S1PR1 (0.63) S1PR1PDCD1CD274
SCHEMBL3042322 0.77 S1PR5 (0.76) S1PR1S1PR5HTR2AKCNH2SIGMAR1
SCHEMBL3038019 0.74 S1PR5 (1.00) S1PR1S1PR5HTR2AKCNH2SIGMAR1
SCHEMBL9127913 0.74 S1PR1 (0.58) S1PR1
SCHEMBL8839063 0.73 S1PR1 (0.57) S1PR1
SCHEMBL3028338 0.73 S1PR5 (0.81) S1PR1S1PR5HTR2AKCNH2SIGMAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110318388-A1 S1P Receptors Modulators and Their Use Thereof AKAAL PHARMA PTY LTD (AU) 2011-12-29 US claimed
US-9707205-B2 S1P receptors modulators and their use thereof AKAAL PHARMA PTY LTD. (AU) 2017-07-18 US disclosed
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-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-9193716-B2 S1P receptors modulators and their use thereof AKAAL PHARMA PTY LTD. (AU) 2015-11-24 US disclosed
US-9193716-B2 S1P receptors modulators and their use thereof AKAAL PHARMA PTY LTD. (AU) 2015-11-24 US disclosed
US-20140066427-A1 S1P Receptors Modulators and Their Use Thereof AKAAL PHARMA PTY LTD. (AU) 2014-03-06 US disclosed
US-20140066427-A1 S1P Receptors Modulators and Their Use Thereof AKAAL PHARMA PTY LTD. (AU) 2014-03-06 US disclosed
US-20140066427-A1 S1P Receptors Modulators and Their Use Thereof AKAAL PHARMA PTY LTD. (AU) 2014-03-06 US disclosed
US-20110318388-A1 S1P Receptors Modulators and Their Use Thereof AKAAL PHARMA PTY LTD (AU) 2011-12-29 US disclosed
US-20110318388-A1 S1P Receptors Modulators and Their Use Thereof AKAAL PHARMA PTY LTD (AU) 2011-12-29 US 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 S1PR1 1/4885S1PR5 2/4885HTR2A 736/4885
US-20110318388-A1 S1P Receptors Modulators and Their Use Thereof S1PR1, S1PR5, S1PR2 S1PR1 1/4885S1PR5 2/4885HTR2A 736/4885
US-20140066427-A1 S1P Receptors Modulators and Their Use Thereof S1PR1, S1PR2, S1PR5 S1PR1 1/4885S1PR5 3/4885HTR2A 741/4885

“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.