SCHEMBL802282

SCHEMBL802282

Cc1nc(Nc2nc(N3CCC(C)CC3)ncc2[N+](=O)[O-])n[nH]1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.43
ALDH1A1 P00352 5/20 0.43
HSP90AA1 P07900 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
HTR2A P28223 1/20 0.37
HTR2C P28335 1/20 0.37
IGF1R P08069 2/20 0.37
MAPK1 P28482 4/20 0.37
CTSB P07858 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
TP53 P04637 1/20 0.36
XBP1 P17861 1/20 0.36
ATM Q13315 1/20 0.36
TUBB4A P04350 1/20 0.36
TUBB P07437 1/20 0.36
TUBA3C P0DPH7 1/20 0.36
TUBA1B P68363 1/20 0.36
TUBA4A P68366 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
SCHEMBL786662 0.84 MAPT (0.40) MAPTALDH1A1HSP90AA1TDP1MEN1
SCHEMBL801630 0.84 IGF1R (0.46) IGF1RPAK4PAK1
SCHEMBL802283 0.83 HTR2C (0.40) MAPTALDH1A1HSP90AA1TDP1KMT2A
SCHEMBL801869 0.73 ACHE (0.55) PAK4PAK1
SCHEMBL3541566 0.70 MAPT (0.46) MAPTALDH1A1HSP90AA1TDP1MEN1
SCHEMBL801995 0.65 PAK1 (0.52) MEN1KMT2AIGF1RPAK4PAK1
SCHEMBL786266 0.65 HTR2C (0.39) HTR2AHTR2CIGF1RLMNASMN1; SMN2
SCHEMBL3537856 0.64 MAPT (0.48) MAPTALDH1A1HSP90AA1TDP1MEN1
SCHEMBL5319508 0.64 PTPN11 (0.50) MAPTALDH1A1MEN1KMT2ACTSB
SCHEMBL7718560 0.63 PTPN11 (0.54) MAPTALDH1A1TDP1MEN1KMT2A

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 15 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-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 MAPT 314/4885ALDH1A1 4625/4885HSP90AA1 3279/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 MAPT 383/4885ALDH1A1 4768/4885HSP90AA1 4129/4885
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors GSK3B, CDK3, GSK3A MAPT 314/4885ALDH1A1 4625/4885HSP90AA1 3279/4885

“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.