SCHEMBL805539

SCHEMBL805539

NCCNc1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)c1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACP1 P24666 3/20 0.39
FADS1 O60427 2/20 0.39
PTPN1 P18031 3/20 0.39
USP1 O94782 5/20 0.38
WDR48 Q8TAF3 5/20 0.38
TRPA1 O75762 1/20 0.37
CYP1A2 P05177 3/20 0.36
CYP3A4 P08684 3/20 0.36
CYP2D6 P10635 2/20 0.36
TSHR P16473 2/20 0.36
CYP2C19 P33261 2/20 0.36
HIF1A Q16665 1/20 0.36
GRM4 Q14833 1/20 0.36
MAPK8 P45983 1/20 0.36
MAPK10 P53779 1/20 0.36
LCK P06239 1/20 0.36
ITK Q08881 1/20 0.36
AURKB Q96GD4 1/20 0.36
USP2 O75604 1/20 0.36
CLK4 Q9HAZ1 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
SCHEMBL801650 0.86 FADS1 (0.41) FADS1TRPA1GRM4LCKITK
SCHEMBL805613 0.83 CDK7 (0.37) ACP1FADS1PTPN1USP1WDR48
SCHEMBL12619825 0.82 ACP1 (0.41) ACP1FADS1PTPN1USP1WDR48
SCHEMBL805527 0.81 USP1 (0.43) ACP1FADS1USP1WDR48TRPA1
SCHEMBL801901 0.80 USP1 (0.43) FADS1USP1WDR48CYP1A2CYP3A4
SCHEMBL786816 0.78 USP1 (0.43) ACP1FADS1USP1WDR48TRPA1
SCHEMBL12619783 0.78 FADS1 (0.46) ACP1FADS1USP1WDR48TRPA1
SCHEMBL12619777 0.78 FADS1 (0.46) ACP1FADS1USP1WDR48TRPA1
SCHEMBL805562 0.78 USP1 (0.45) USP1WDR48CYP1A2CYP3A4CYP2D6
SCHEMBL801774 0.77 MAPK10 (0.38) FADS1PTPN1USP1WDR48TRPA1

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 16 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-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-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 ACP1 613/4885FADS1 1449/4885PTPN1 2344/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 ACP1 601/4885FADS1 3442/4885PTPN1 792/4885
US-20070270444-A1 Pyrazole compounds useful as protein kinase inhibitors GSK3B, CDK3, GSK3A ACP1 613/4885FADS1 1449/4885PTPN1 2344/4885

“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.