Sugi Predict

Sugi Predict / Compounds / SCHEMBL959012

SCHEMBL959012

SCHEMBL959012

CN1CCN(CCCc2cc(Nc3n[nH]c4ncccc34)nc(-c3ccccc3C(F)(F)F)n2)CC1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 7/20 0.41
▸ CYP3A4 P08684 6/20 0.41
▸ CYP2D6 P10635 6/20 0.41
▸ MAPK1 P28482 1/20 0.41
▸ PIP4K2C Q8TBX8 1/20 0.40
▸ USP2 O75604 2/20 0.40
▸ CYP2C19 P33261 5/20 0.40
▸ HSD17B10 Q99714 2/20 0.40
▸ ALDH1A1 P00352 2/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ TSHR P16473 1/20 0.40
▸ TDP1 Q9NUW8 1/20 0.40
▸ ALOX15 P16050 2/20 0.39
▸ CYP2C9 P11712 1/20 0.39
▸ HIF1A Q16665 1/20 0.39
▸ USP1 O94782 4/20 0.39
▸ WDR48 Q8TAF3 4/20 0.39
▸ TRPV1 Q8NER1 3/20 0.39
▸ CASP1 P29466 1/20 0.38
▸ CASP7 P55210 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
SCHEMBL959323 0.94 ACP1 (0.45) CYP1A2CYP3A4CYP2D6PIP4K2CUSP2
SCHEMBL960712 0.93 CYP1A2 (0.40) CYP1A2CYP3A4CYP2D6PIP4K2CUSP2
SCHEMBL957461 0.92 CYP1A2 (0.50) CYP1A2CYP3A4CYP2D6PIP4K2CUSP2
SCHEMBL13954871 0.88 RET (0.37) CYP3A4CTSKKCNH2RET
SCHEMBL959671 0.87 CYP1A2 (0.45) CYP1A2CYP3A4CYP2D6PIP4K2CUSP2
SCHEMBL961801 0.86 PIP4K2C (0.43) CYP1A2CYP3A4CYP2D6PIP4K2CUSP2
SCHEMBL960717 0.86 CYP1A2 (0.51) CYP1A2CYP3A4CYP2D6PIP4K2CUSP2
SCHEMBL14623129 0.85 CYP1A2 (0.39) CYP1A2CYP3A4CYP2D6MAPK1PIP4K2C
SCHEMBL957594 0.85 PIP4K2C (0.42) CYP1A2CYP3A4CYP2D6PIP4K2CUSP2
SCHEMBL962173 0.84 PIP4K2C (0.41) CYP1A2CYP3A4CYP2D6PIP4K2CUSP2

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-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

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 CYP1A2 3247/4885CYP3A4 3409/4885CYP2D6 3036/4885

“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.