SCHEMBL801630

SCHEMBL801630

Cc1cc(Nc2nc(N3CCC(C)CC3)ncc2[N+](=O)[O-])n[nH]1

nearest known ligand 0.46

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
IGF1R P08069 12/20 0.46
PAK1 Q13153 3/20 0.46
INSR P06213 1/20 0.46
PAK4 O96013 3/20 0.45
PLK4 O00444 1/20 0.45
AURKA O14965 1/20 0.41
AURKB Q96GD4 1/20 0.41
NTRK1 P04629 1/20 0.41
EGFR P00533 1/20 0.41
JAK2 O60674 1/20 0.41

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
SCHEMBL786662 0.84 MAPT (0.40) IGF1RPAK1INSRPAK4
SCHEMBL802282 0.84 MAPT (0.43) IGF1RPAK1PAK4
SCHEMBL801995 0.82 PAK1 (0.52) IGF1RPAK1INSRPAK4PLK4
SCHEMBL3669544 0.76 PIN1 (0.54) IGF1RPAK4PLK4AURKAAURKB
SCHEMBL802618 0.75 IGF1R (0.55) IGF1RPAK1INSRPAK4PLK4
SCHEMBL12619664 0.74 IGF1R (0.50) IGF1RPAK1INSRPAK4PLK4
SCHEMBL802615 0.74 PAK1 (0.59) IGF1RPAK1INSRPAK4EGFR
SCHEMBL3719662 0.69 AURKA (0.53) PAK4PLK4AURKAAURKBNTRK1
SCHEMBL3541566 0.69 MAPT (0.46)
SCHEMBL3663349 0.68 AURKA (0.49) PAK4PLK4AURKAAURKBNTRK1

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 14 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-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-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 IGF1R 540/4885PAK1 479/4885INSR 324/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 IGF1R 293/4885PAK1 702/4885INSR 202/4885
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors GSK3B, CDK3, GSK3A IGF1R 540/4885PAK1 479/4885INSR 324/4885

“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.