SCHEMBL13326647

SCHEMBL13326647

Cc1cc(C2CC2C(=O)OC(C)(C)C)ccc1C#N

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 2/20 0.41
▸ S1PR5 Q9H228 2/20 0.41
▸ S1PR3 Q99500 1/20 0.41
▸ USP30 Q70CQ3 1/20 0.36
▸ AR P10275 7/20 0.36
▸ PDE4B Q07343 2/20 0.36
▸ DPP4 P27487 1/20 0.36
▸ KCNH2 Q12809 1/20 0.36
▸ FFAR1 O14842 2/20 0.36
▸ NR3C2 P08235 1/20 0.35
▸ HCRTR2 O43614 1/20 0.35
▸ TRPA1 O75762 1/20 0.34

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
SCHEMBL2235263 0.81 HRH3 (0.46) ARKCNH2FFAR1
SCHEMBL437380 0.81 HRH3 (0.46) ARKCNH2FFAR1
SCHEMBL449266 0.81 HRH3 (0.46) ARKCNH2FFAR1
SCHEMBL4509439 0.81 FFAR1 (0.52) S1PR1S1PR5S1PR3USP30AR
SCHEMBL2474594 0.81 FFAR1 (0.52) S1PR1S1PR5S1PR3USP30AR
SCHEMBL13303839 0.79 PDE4B (0.35) PDE4BFFAR1
SCHEMBL799768 0.78 ALDH1A1 (0.54) FFAR1
SCHEMBL25005998 0.77 TSHR (0.41) S1PR1S1PR5S1PR3USP30AR
SCHEMBL13303840 0.76 PDE4B (0.36) PDE4B
SCHEMBL12894946 0.74 SLC9A1 (0.50) —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100160369-A1 S1P1 Agonists and Methods of Making And Using EXELIXIS, INC. (US) 2010-06-24 — — US disclosed
WO-2010065760-A1 IMIDAZO [1,2A] PYRIDINE DERIVATIVES, THEIR USE AS S1P1 AGONISTS AND METHODS FOR THEIR PRODUCTION EXELIXIS, INC. (US) 2010-06-10 — — 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 (1 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-20100160369-A1 S1P1 Agonists and Methods of Making And Using S1PR1, S1PR5, S1PR3 S1PR1 1/4885S1PR5 2/4885S1PR3 3/4885

“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.

Send feedback