SCHEMBL20866547

SCHEMBL20866547

CCCCCCCCc1ccc(CC[C@](N)(CO)COC)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
SPHK2 Q9NRA0 3/20 1.00
SPHK1 Q9NYA1 1/20 1.00
S1PR1 P21453 11/20 0.78
S1PR3 Q99500 10/20 0.78
S1PR4 O95977 7/20 0.78
TNNC1 P63316 6/20 0.78
S1PR5 Q9H228 5/20 0.78
SGPL1 O95470 1/20 0.78
GPR183 P32249 1/20 0.78
CERS2 Q96G23 1/20 0.78
S1PR2 O95136 5/20 0.76
ENPP2 Q13822 1/20 0.61

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
SCHEMBL29386546 1.00 SPHK2 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4
SCHEMBL14215854 1.00 SPHK2 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4
SCHEMBL13777285 0.91 SPHK2 (0.82) SPHK2SPHK1S1PR1S1PR3S1PR4
SCHEMBL3389578 0.88 S1PR1 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4
SCHEMBL3393539 0.88 S1PR1 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4
SCHEMBL3394797 0.88 S1PR1 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4
Fingolimod SCHEMBL7445 0.88 S1PR1 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4
SCHEMBL3392313 0.88 S1PR1 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4
SCHEMBL1372656 0.88 S1PR1 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4
SCHEMBL3390328 0.88 S1PR1 (1.00) SPHK2SPHK1S1PR1S1PR3S1PR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11078221-B2 Phosphorodiamidates and other phosphorus derivatives of fingolimod and related S1P receptor modulators UNIVERSITY COLLEGE CARDIFF CONSULTANTS LTD (GB) 2021-08-03 US disclosed
US-20200255460-A1 PHOSPHORODIAMIDATES AND OTHER PHOSPHORUS DERIVATIVES OF FINGOLIMOD AND RELATED S1 P RECEPTOR MODULATORS UNIVERSITY COLLEGE CARDIFF CONSULTANTS LTD (GB) 2020-08-13 US disclosed
WO-2019064012-A1 PHOSPHORODIAMIDATES AND OTHER PHOSPHORUS DERIVATIVES OF FINGOLIMOD AND RELATED S1 P RECEPTOR MODULATORS UNIVERSITY COLLEGE CARDIFF CONSULTANTS LTD (GB) 2019-04-04 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-11078221-B2 Phosphorodiamidates and other phosphorus derivatives of fingolimod and related S1P receptor modulators S1PR1, S1PR3, S1PR4 SPHK2 15/4885SPHK1 8/4885S1PR1 1/4885
US-20200255460-A1 PHOSPHORODIAMIDATES AND OTHER PHOSPHORUS DERIVATIVES OF FINGOLIMOD AND RELATED S1 P RECEPTOR MODULATORS S1PR1, S1PR3, FFAR1 SPHK2 70/4885SPHK1 21/4885S1PR1 1/4885

“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.