Sugi Predict

Sugi Predict / Compounds / SCHEMBL957594

SCHEMBL957594

SCHEMBL957594

CN(C)CCCc1cc(Nc2n[nH]c3ncccc23)nc(-c2ccccc2C(F)(F)F)n1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PIP4K2C Q8TBX8 1/20 0.42
▸ CYP1A2 P05177 9/20 0.40
▸ CYP2C19 P33261 8/20 0.40
▸ CYP3A4 P08684 7/20 0.40
▸ CYP2D6 P10635 7/20 0.40
▸ USP2 O75604 2/20 0.40
▸ ALOX15 P16050 1/20 0.40
▸ CASP1 P29466 1/20 0.40
▸ CASP7 P55210 1/20 0.40
▸ USP1 O94782 10/20 0.39
▸ WDR48 Q8TAF3 10/20 0.39
▸ ALDH1A1 P00352 3/20 0.37
▸ GLA P06280 1/20 0.37
▸ CYP2C9 P11712 4/20 0.37
▸ TSHR P16473 3/20 0.37
▸ LMNA P02545 2/20 0.37
▸ HSD17B10 Q99714 2/20 0.37
▸ CLK4 Q9HAZ1 2/20 0.36
▸ RECQL P46063 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.36

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
SCHEMBL958515 0.94 PIP4K2C (0.40) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL962173 0.92 PIP4K2C (0.41) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL961801 0.89 PIP4K2C (0.43) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL12914219 0.87 PIP4K2C (0.47) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL959671 0.85 CYP1A2 (0.45) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL959012 0.85 CYP1A2 (0.41) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL958861 0.85 PIP4K2C (0.41) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL958460 0.84 PIP4K2C (0.44) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL959323 0.84 ACP1 (0.45) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6
SCHEMBL960712 0.83 CYP1A2 (0.40) PIP4K2CCYP1A2CYP2C19CYP3A4CYP2D6

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-7872129-B2 Compositions useful as inhibitors of GSK-3 VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-18 — — US disclosed
US-7872129-B2 Compositions useful as inhibitors of GSK-3 VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-18 — — US disclosed
US-7872129-B2 Compositions useful as inhibitors of GSK-3 VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-18 — — US disclosed
US-20090118278-A1 COMPOSITIONS USEFUL AS INHIBITORS OF GSK-3 VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-05-07 — — US disclosed
US-20090118278-A1 COMPOSITIONS USEFUL AS INHIBITORS OF GSK-3 VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-05-07 — — US disclosed
US-7491730-B2 Compositions useful as inhibitors of GSK-3 VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-17 — — US disclosed
US-7491730-B2 Compositions useful as inhibitors of GSK-3 VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-17 — — US disclosed
EP-1739087-A1 Pyrazole compositions useful as inhibitors of gsk-3 Vertex Pharmaceuticals Incorporated (US) 2007-01-03 — — EP 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-20090118278-A1 COMPOSITIONS USEFUL AS INHIBITORS OF GSK-3 GSK3B, GSK3A, GSKIP PIP4K2C 369/4885CYP1A2 3247/4885CYP2C19 3052/4885

“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.