SCHEMBL3146841

SCHEMBL3146841

N#Cc1cc(-c2cc(Nc3ccc(Oc4ccnc(C(F)(F)F)c4)cc3)nc(N)n2)ccc1N

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 3/20 0.38
SCN9A Q15858 3/20 0.38
BRAF P15056 2/20 0.38
KDR P35968 2/20 0.38
ROCK2 O75116 4/20 0.38
CYP3A4 P08684 2/20 0.37
IKBKB O14920 1/20 0.36
KDM4E B2RXH2 1/20 0.36
SCN5A Q14524 1/20 0.36
ROCK1 Q13464 1/20 0.36
AGPAT2 O15120 3/20 0.36
TGFBR1 P36897 2/20 0.36
PDE10A Q9Y233 1/20 0.35

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
SCHEMBL13448684 0.89 KCNH2 (0.42) KCNH2SCN9AROCK2CYP3A4KDM4E
SCHEMBL3140734 0.87 ROCK2 (0.43) KCNH2SCN9AROCK2CYP3A4KDM4E
SCHEMBL3150778 0.86 AGPAT2 (0.43) KCNH2SCN9AKDRROCK2CYP3A4
SCHEMBL3136659 0.86 SYK (0.46) KCNH2SCN9AROCK2IKBKBSCN5A
SCHEMBL3142102 0.85 AGPAT2 (0.44) KCNH2SCN9AKDRROCK2CYP3A4
SCHEMBL1643146 0.85 KDM4E (0.44) KCNH2SCN9AROCK2CYP3A4KDM4E
SCHEMBL3239827 0.85 KDM4E (0.43) KCNH2SCN9AROCK2CYP3A4IKBKB
SCHEMBL3146086 0.85 KCNH2 (0.44) KCNH2SCN9ABRAFKDRROCK2
SCHEMBL3235771 0.84 KDM4E (0.49) KCNH2SCN9AROCK2CYP3A4KDM4E
Hydrochloric Acid SCHEMBL3243638 0.84 KDM4E (0.43) KCNH2SCN9AROCK2CYP3A4KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100075967-A1 PYRIMIDINE DERIVATIVES FOR TREATMENT OF HYPERPROLIFERATIVE DISORDERS BAYER PHARMACEUTICALS CORPORATION (US) 2010-03-25 US disclosed
US-20100075967-A1 PYRIMIDINE DERIVATIVES FOR TREATMENT OF HYPERPROLIFERATIVE DISORDERS BAYER PHARMACEUTICALS CORPORATION (US) 2010-03-25 US disclosed
US-7678804-B2 Pyrimidine derivatives for treatment of hyperproliferative disorders BAYER HEALTHCARE LLC (US) 2010-03-16 US disclosed
US-7678804-B2 Pyrimidine derivatives for treatment of hyperproliferative disorders BAYER HEALTHCARE LLC (US) 2010-03-16 US disclosed
US-7582645-B2 Pyrimidine derivatives for treatment of hyperproliferative disorders BAYER PHARMACEUTICALS CORPORATION (US) 2009-09-01 US disclosed
US-20070117817-A1 4-{3-[(2-Amino-6-phenylpyrimidin-4-yl)amino]phenoxy}-N-methylpyridine-2-carboxamide;anticarcinogenic agents; breast cancer; antitumor agents; respiratory system disorders; urogenital disorders; gastrointestinal disorders; skin disorders; glandular disorders; lymphomas; leukemia; cytolysis BAYER PHARMACEUTICALS CORPORATION (US) 2007-05-24 US disclosed
US-20070117817-A1 4-{3-[(2-Amino-6-phenylpyrimidin-4-yl)amino]phenoxy}-N-methylpyridine-2-carboxamide;anticarcinogenic agents; breast cancer; antitumor agents; respiratory system disorders; urogenital disorders; gastrointestinal disorders; skin disorders; glandular disorders; lymphomas; leukemia; cytolysis BAYER PHARMACEUTICALS CORPORATION (US) 2007-05-24 US disclosed
US-20050277640-A1 Pyrimidine derivatives for treatment of hyperproliferative disorders BAYER PHARMACEUTICALS CORPORATION (US) 2005-12-15 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-20100075967-A1 PYRIMIDINE DERIVATIVES FOR TREATMENT OF HYPERPROLIFERATIVE DISORDERS TYMP, DPYD, CCNA2 KCNH2 3838/4885SCN9A 4682/4885BRAF 90/4885
US-20070117817-A1 4-{3-[(2-Amino-6-phenylpyrimidin-4-yl)amino]phenoxy}-N-methylpyridine-2-carboxamide;anticarcinogenic agents; breast cancer; antitumor agents; respiratory system disorders; urogenital disorders; gastrointestinal disorders; skin disorders; glandular disorders; lymphomas; leukemia; cytolysis CCNA2, MALT1, TPD52L2 KCNH2 1502/4885SCN9A 4176/4885BRAF 720/4885
US-20050277640-A1 Pyrimidine derivatives for treatment of hyperproliferative disorders TYMP, DPYD, CCNA2 KCNH2 3838/4885SCN9A 4682/4885BRAF 90/4885

“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.