SCHEMBL3132369

SCHEMBL3132369

COc1ccncc1-c1cc(Nc2ccc(Oc3ccnc(C(F)(F)F)c3)cc2)nc(N)n1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AGPAT2 O15120 5/20 0.48
ROCK2 O75116 6/20 0.41
CYP17A1 P05093 1/20 0.41
CYP3A4 P08684 2/20 0.40
ROCK1 Q13464 1/20 0.40
RAB9A P51151 1/20 0.39
PDE10A Q9Y233 1/20 0.39
SCN9A Q15858 3/20 0.39
POLB P06746 1/20 0.39
GAA P10253 1/20 0.39
MAPT P10636 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
KCNH2 Q12809 2/20 0.38
SCN5A Q14524 1/20 0.38

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
SCHEMBL3146883 0.89 AGPAT2 (0.54) AGPAT2ROCK2RAB9APOLBGAA
SCHEMBL3118001 0.86 AGPAT2 (0.51) AGPAT2ROCK2RAB9A
SCHEMBL3132583 0.84 AGPAT2 (0.45) AGPAT2ROCK2CYP3A4ROCK1RAB9A
SCHEMBL3137696 0.83 KDM4E (0.56) AGPAT2ROCK1RAB9ASCN9APOLB
SCHEMBL3239827 0.83 KDM4E (0.43) AGPAT2ROCK2CYP3A4ROCK1RAB9A
SCHEMBL3248052 0.83 AGPAT2 (0.44) AGPAT2ROCK2CYP3A4ROCK1RAB9A
SCHEMBL3133534 0.82 ROCK2 (0.52) AGPAT2ROCK2CYP3A4ROCK1SCN9A
SCHEMBL3241054 0.82 AGPAT2 (0.51) AGPAT2CYP3A4RAB9APDE10ASCN9A
SCHEMBL3150724 0.82 KDM4E (0.42) AGPAT2ROCK2CYP3A4ROCK1RAB9A
SCHEMBL12727912 0.82 ROCK1 (0.43) AGPAT2ROCK2CYP3A4ROCK1SCN9A

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 13 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-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-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-7582645-B2 Pyrimidine derivatives for treatment of hyperproliferative disorders BAYER PHARMACEUTICALS CORPORATION (US) 2009-09-01 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-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 AGPAT2 3749/4885ROCK2 2820/4885CYP17A1 2177/4885
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 AGPAT2 2410/4885ROCK2 3919/4885CYP17A1 2902/4885
US-20050277640-A1 Pyrimidine derivatives for treatment of hyperproliferative disorders TYMP, DPYD, CCNA2 AGPAT2 3749/4885ROCK2 2820/4885CYP17A1 2177/4885

“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.