Sugi Predict

Sugi Predict / Compounds / SCHEMBL2993503

SCHEMBL2993503

SCHEMBL2993503

C[C@H](N)CC(=O)Nc1ccc(Cl)c(NC2=NC(=O)/C(=C/c3ccc4ncccc4c3)S2)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 2/20 0.40
▸ CYP1A2 P05177 1/20 0.40
▸ CYP3A4 P08684 1/20 0.40
▸ TSHR P16473 1/20 0.40
▸ HSD17B10 Q99714 1/20 0.40
▸ DYRK3 O43781 3/20 0.40
▸ CISD1 Q9NZ45 1/20 0.38
▸ NPC1 O15118 2/20 0.38
▸ PIK3CD O00329 1/20 0.38
▸ PIM1 P11309 1/20 0.38
▸ CSNK2A2 P19784 1/20 0.38
▸ PIK3CA P42336 1/20 0.38
▸ PIK3CG P48736 1/20 0.38
▸ CLK1 P49759 1/20 0.38
▸ CLK3 P49761 1/20 0.38
▸ CSNK2B P67870 1/20 0.38
▸ CSNK2A1 P68400 1/20 0.38
▸ DYRK1A Q13627 1/20 0.38
▸ HASPIN Q8TF76 1/20 0.38
▸ DYRK2 Q92630 1/20 0.38

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
SCHEMBL2993505 1.00 ALDH1A1 (0.40) ALDH1A1CYP1A2CYP3A4TSHRHSD17B10
SCHEMBL2997009 0.94 DYRK3 (0.41) ALDH1A1CYP1A2CYP3A4TSHRHSD17B10
SCHEMBL2997008 0.94 DYRK3 (0.41) ALDH1A1CYP1A2CYP3A4TSHRHSD17B10
SCHEMBL4944544 0.90 DYRK3 (0.41) ALDH1A1CYP1A2CYP3A4TSHRHSD17B10
SCHEMBL4942268 0.90 ALDH1A1 (0.43) ALDH1A1CYP1A2CYP3A4TSHRHSD17B10
SCHEMBL2993651 0.90 TSHR (0.42) ALDH1A1CYP1A2CYP3A4TSHRHSD17B10
SCHEMBL2993647 0.90 TSHR (0.42) ALDH1A1CYP1A2CYP3A4TSHRHSD17B10
SCHEMBL2996479 0.88 DYRK3 (0.42) ALDH1A1DYRK3CISD1NPC1PIK3CD
SCHEMBL2996481 0.88 DYRK3 (0.42) ALDH1A1DYRK3CISD1NPC1PIK3CD
SCHEMBL4947754 0.88 CIT (0.41) ALDH1A1DYRK3CISD1NPC1PIK3CD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090203692-A1 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2009-08-13 — — US claimed
US-20100184774-A1 METHODS OF TREATMENT SMITHKLINE BEECHAM CORPORATION 2010-07-22 — — US disclosed
EP-2164494-A1 METHODS OF TREATMENT GlaxoSmithKline LLC (US) 2010-03-24 — — EP disclosed
US-20090203692-A1 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2009-08-13 — — US disclosed
WO-2008150837-A1 METHODS OF TREATMENT SMITHKLINE BEECHAM CORPORATION (US) 2008-12-11 — — WO disclosed
EP-1885362-A2 NOVEL CHEMICAL COMPOUNDS Smithkline Beecham Corporation (US) 2008-02-13 — — EP disclosed
WO-2006127458-A2 NOVEL CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-11-30 — — 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-20100184774-A1 METHODS OF TREATMENT OPRL1, BRCA1, PKD1 ALDH1A1 2461/4885CYP1A2 3320/4885CYP3A4 3111/4885
US-20090203692-A1 NOVEL CHEMICAL COMPOUNDS HIPK3, HIPK1, HIPK4 ALDH1A1 4089/4885CYP1A2 4720/4885CYP3A4 4857/4885

“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.