SCHEMBL2138518

SCHEMBL2138518

CCOC(=O)CCCc1cc(F)cc(N)c1OC

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TNF P01375 8/20 0.43
CYP4F2 P78329 1/20 0.42
CYP4A11 Q02928 1/20 0.42
CYP1A2 P05177 2/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
KDM4E B2RXH2 1/20 0.40
MEN1 O00255 1/20 0.40
ALDH1A1 P00352 1/20 0.40
KMT2A Q03164 1/20 0.40
DPP4 P27487 1/20 0.38
NR1I2 O75469 1/20 0.37
PGR P06401 1/20 0.37
ADORA3 P0DMS8 1/20 0.37
PTGS2 P35354 1/20 0.37
PDE4D Q08499 1/20 0.37

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
SCHEMBL2135765 0.85 HTR2A (0.45) TNFCYP4F2CYP4A11CYP1A2CYP3A4
SCHEMBL2412839 0.84 POLB (0.41) SMN1; SMN2
SCHEMBL21824179 0.81 CYP4F2 (0.49) CYP4F2CYP4A11CYP1A2CYP3A4CYP2D6
SCHEMBL2136466 0.81 ALDH1A1 (0.48) TNFCYP4F2CYP4A11CYP1A2CYP3A4
SCHEMBL2407934 0.79 CYP4F2 (0.53) TNFCYP4F2CYP4A11CYP1A2CYP3A4
SCHEMBL2689603 0.77 CYP4F2 (0.48) TNFCYP4F2CYP4A11CYP1A2CYP3A4
SCHEMBL2135069 0.77 TNF (0.36) TNFCYP4F2CYP4A11CYP1A2CYP3A4
SCHEMBL2413750 0.76 TNF (0.42) TNFCYP4F2CYP4A11CYP1A2CYP3A4
SCHEMBL18304159 0.75 PTGS2 (0.39) PTGS2PDE4D
SCHEMBL6313256 0.75 CYP4F2 (0.51) TNFCYP4F2CYP4A11CYP1A2DPP4

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
EP-2547662-A1 PYRIMIDINE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS Glaxo Group Limited (GB) 2013-01-23 EP disclosed
US-20130012491-A1 PYRIMIDINE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2013-01-10 US disclosed
US-20130012491-A1 PYRIMIDINE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2013-01-10 US disclosed
US-20130012491-A1 PYRIMIDINE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2013-01-10 US disclosed
EP-2445891-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS Glaxo Group Limited (GB) 2012-05-02 EP disclosed
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
WO-2011113309-A1 PYRIMIDINE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2011-09-22 WO disclosed
WO-2010148649-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2010-12-29 WO disclosed
WO-2010148649-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2010-12-29 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 (2 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-20130012491-A1 PYRIMIDINE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS S1PR1, S1PR3, S1PR5 TNF 3059/4885CYP4F2 4061/4885CYP4A11 2061/4885
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS S1PR1, S1PR5, S1PR3 TNF 4112/4885CYP4F2 1427/4885CYP4A11 571/4885

“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.