SCHEMBL939867

SCHEMBL939867

Nc1ncnn2cc(C(=O)NCC(F)(F)F)c(-c3ccc(Nc4nc5ccc(N6CCOCC6)cc5[nH]4)cc3)c12

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 11/20 0.43
MTOR P42345 11/20 0.42
PIK3CD O00329 5/20 0.42
PIK3CB P42338 4/20 0.41
TBK1 Q9UHD2 3/20 0.39
MAPK14 Q16539 2/20 0.38
SIK1 P57059 1/20 0.38
SIK2 Q9H0K1 1/20 0.38
SIK3 Q9Y2K2 1/20 0.38
CFTR P13569 1/20 0.37
FLT3 P36888 1/20 0.37

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
SCHEMBL972175 0.93 KCNH2 (0.40) MTORPIK3CDPIK3CBTBK1MAPK14
SCHEMBL939672 0.89 MAPK14 (0.36) PIK3CAMTORPIK3CDPIK3CBTBK1
SCHEMBL939309 0.88 AURKB (0.38) TBK1FLT3
SCHEMBL940272 0.87 MEN1 (0.43) TBK1MAPK14FLT3
SCHEMBL940095 0.87 AURKB (0.40) TBK1MAPK14
SCHEMBL939356 0.87 POLB (0.43) TBK1
SCHEMBL941413 0.86 HDAC11 (0.41) PIK3CAMTORPIK3CDPIK3CBTBK1
SCHEMBL940043 0.86 PIK3CA (0.42) PIK3CAMTORPIK3CDPIK3CBTBK1
SCHEMBL940283 0.86 FGFR1 (0.36) PIK3CAMTORPIK3CDPIK3CBTBK1
SCHEMBL940817 0.86 CSNK1D (0.45) TBK1MAPK14

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1957078-B1 PYRROLOTRIAZINE DERIVATIVES USEFUL FOR TREATING CANCER THROUGH INHIBITION OF AURORA KINASE BAYER HEALTHCARE LLC (US) 2013-08-28 EP disclosed
EP-1957078-B1 PYRROLOTRIAZINE DERIVATIVES USEFUL FOR TREATING CANCER THROUGH INHIBITION OF AURORA KINASE BAYER HEALTHCARE LLC (US) 2013-08-28 EP disclosed
US-8338594-B2 Pyrrolotriazine derivatives useful for treating cancer through inhibition of aurora kinase BAYER HEALTHCARE LLC (US) 2012-12-25 US disclosed
US-8338594-B2 Pyrrolotriazine derivatives useful for treating cancer through inhibition of aurora kinase BAYER HEALTHCARE LLC (US) 2012-12-25 US disclosed
US-8338594-B2 Pyrrolotriazine derivatives useful for treating cancer through inhibition of aurora kinase BAYER HEALTHCARE LLC (US) 2012-12-25 US disclosed
US-20110021518-A1 PYRROLOTRIAZINE DERIVATIVES USEFUL FOR TREATING CANCER THROUGH INHIBITION OF AURORA KINASE BAYER HEALTHCARE LLC. (US) 2011-01-27 US disclosed
US-20110021518-A1 PYRROLOTRIAZINE DERIVATIVES USEFUL FOR TREATING CANCER THROUGH INHIBITION OF AURORA KINASE BAYER HEALTHCARE LLC. (US) 2011-01-27 US disclosed
US-20110021518-A1 PYRROLOTRIAZINE DERIVATIVES USEFUL FOR TREATING CANCER THROUGH INHIBITION OF AURORA KINASE BAYER HEALTHCARE LLC. (US) 2011-01-27 US disclosed
EP-1957078-A2 PYRROLOTRIAZINE DERIVATIVES USEFUL FOR TREATING CANCER THROUGH INHIBITION OF AURORA KINASE Bayer Healthcare, LLC (US) 2008-08-20 EP disclosed
WO-2007064932-A2 PYRROLOTRIAZINE DERIVATIVES USEFUL FOR TREATING CANCER THROUGH INHIBITION OF AURORA KINASE BAYER HEALTHCARE LLC. (US) 2007-06-07 WO 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-20110021518-A1 PYRROLOTRIAZINE DERIVATIVES USEFUL FOR TREATING CANCER THROUGH INHIBITION OF AURORA KINASE AURKC, AURKA, PLK1 PIK3CA 108/4885MTOR 440/4885PIK3CD 147/4885

“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.