Sugi Predict

Sugi Predict / Compounds / SCHEMBL802445

SCHEMBL802445

SCHEMBL802445

COc1cccc(-c2nc(Nc3nc(C)n[nH]3)c3ccc(C)cc3n2)c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ABCG2 Q9UNQ0 10/20 0.53
▸ ABCB1 P08183 3/20 0.53
▸ AURKA O14965 1/20 0.53
▸ AURKB Q96GD4 1/20 0.53
▸ CYP1A2 P05177 6/20 0.51
▸ CYP3A4 P08684 6/20 0.51
▸ CYP2D6 P10635 5/20 0.51
▸ CYP2C19 P33261 5/20 0.51
▸ LMNA P02545 5/20 0.51
▸ MAPK1 P28482 5/20 0.51
▸ MEN1 O00255 4/20 0.51
▸ KMT2A Q03164 4/20 0.51
▸ TP53 P04637 4/20 0.51
▸ MAPT P10636 3/20 0.51
▸ KDM4E B2RXH2 1/20 0.51
▸ HPGD P15428 1/20 0.51
▸ CASP1 P29466 1/20 0.51
▸ CASP7 P55210 1/20 0.51
▸ SMN1; SMN2 Q16637 1/20 0.51
▸ TSHR P16473 5/20 0.49

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
SCHEMBL802152 0.84 AURKA (0.76) ABCG2ABCB1AURKAAURKBCYP1A2
SCHEMBL802251 0.80 AURKA (0.52) ABCG2ABCB1AURKAAURKBLMNA
SCHEMBL786303 0.75 GSK3B (0.64) ABCG2ABCB1AURKAAURKBLMNA
SCHEMBL27694108 0.74 CYP1A2 (0.53) ABCG2ABCB1CYP1A2CYP3A4CYP2D6
SCHEMBL14529163 0.74 CYP1A2 (0.53) ABCG2ABCB1CYP1A2CYP3A4CYP2D6
SCHEMBL802256 0.74 AURKA (0.69) ABCG2ABCB1AURKAAURKBCYP1A2
SCHEMBL13107614 0.73 AURKA (0.44) ABCG2AURKAAURKBLMNAMAPK1
SCHEMBL801860 0.73 GSK3B (0.62) ABCG2ABCB1AURKAAURKBLMNA
SCHEMBL786037 0.73 ABCG2 (0.67) ABCG2ABCB1CYP1A2CYP3A4CYP2D6
SCHEMBL802825 0.73 MEN1 (0.54) ABCG2AURKAAURKBMAPK1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 — — US disclosed
US-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 — — US disclosed
US-8524720-B2 Substituted N-(pyrazol-5-yl)-pyrrolo[3,2-D]pyrimidin-4-amine useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-03 — — US disclosed
US-8524720-B2 Substituted N-(pyrazol-5-yl)-pyrrolo[3,2-D]pyrimidin-4-amine useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-03 — — US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 — — US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 — — US disclosed
US-7951820-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-05-31 — — US disclosed
US-7951820-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-05-31 — — US disclosed
US-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-07 — — US disclosed
US-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-07 — — US disclosed
US-7691853-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-06 — — US disclosed
US-7691853-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-06 — — US disclosed
US-7473691-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-01-06 — — US disclosed
US-7473691-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-01-06 — — US disclosed
US-7390815-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-06-24 — — US disclosed
US-7390815-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-06-24 — — US disclosed
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2007-11-22 — — US disclosed
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2007-11-22 — — 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 (3 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-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, CDK3, GSK3A ABCG2 1614/4885ABCB1 2837/4885AURKA 7/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 ABCG2 2285/4885ABCB1 2388/4885AURKA 8/4885
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors GSK3B, CDK3, GSK3A ABCG2 1614/4885ABCB1 2837/4885AURKA 7/4885

“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.