Sugi Predict

Sugi Predict / Compounds / SCHEMBL4178570

SCHEMBL4178570

SCHEMBL4178570

CN1C(=O)NC2(CC[C@H](c3ccc(C#N)cc3)C2)C1=O

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ KDM1A O60341 4/20 0.36
▸ ITGB2 P05107 1/20 0.35
▸ ICAM1 P05362 1/20 0.35
▸ ITGAL P20701 1/20 0.35
▸ MGLL Q99685 1/20 0.35
▸ KCNH2 Q12809 2/20 0.35
▸ HRH3 Q9Y5N1 1/20 0.35
▸ USP30 Q70CQ3 3/20 0.34
▸ ELANE P08246 1/20 0.33
▸ DDB1 Q16531 1/20 0.33
▸ CRBN Q96SW2 1/20 0.33
▸ CYP11B2 P19099 1/20 0.33
▸ BACE1 P56817 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ GRIA1 P42261 1/20 0.33
▸ GRIA2 P42262 1/20 0.33
▸ GRIA3 P42263 1/20 0.33

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
SCHEMBL2047677 0.83 BRD4 (0.42) BACE1
SCHEMBL2047876 0.83 BRD4 (0.42) BACE1
SCHEMBL14140687 0.83 SIGMAR1 (0.31) MGLLBACE1
SCHEMBL2052237 0.83 BRD4 (0.42) BACE1
SCHEMBL14140427 0.83 CYP19A1 (0.40) MGLLDDB1CRBN
SCHEMBL14144956 0.83 SIGMAR1 (0.31) MGLLBACE1
SCHEMBL4167991 0.83 BRD4 (0.42) BACE1
SCHEMBL2052239 0.83 BRD4 (0.42) BACE1
SCHEMBL4162762 0.78 MEN1 (0.43) —
SCHEMBL4162770 0.78 MEN1 (0.43) —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8217027-B2 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBOTT LABORATORIES (US) 2012-07-10 — — US disclosed
US-8217027-B2 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBOTT LABORATORIES (US) 2012-07-10 — — US disclosed
US-8217027-B2 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBOTT LABORATORIES (US) 2012-07-10 — — US disclosed
EP-2120575-A1 SPHINGOSINE-1 -PHOSPHATE RECEPTOR AGONIST AND ANTAGONIST COMPOUNDS Abbott Laboratories (US) 2009-11-25 — — EP disclosed
US-20090029947-A1 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBVIE INC. 2009-01-29 — — US disclosed
US-20090029947-A1 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBVIE INC. 2009-01-29 — — US disclosed
US-20090029947-A1 Sphingosine-1-phosphate receptor agonist and antagonist compounds ABBVIE INC. 2009-01-29 — — US disclosed
WO-2008079382-A1 SPHINGOSINE-1 -PHOSPHATE RECEPTOR AGONIST AND ANTAGONIST COMPOUNDS ABBOTT LABORATORIES (US) 2008-07-03 — — 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-20090029947-A1 Sphingosine-1-phosphate receptor agonist and antagonist compounds S1PR1, S1PR3, S1PR5 KDM1A 3773/4885ITGB2 3523/4885ICAM1 2433/4885

“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.