SCHEMBL3516685

SCHEMBL3516685

O=S(=O)(c1ccc(Nc2nccc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCOCC1

nearest known ligand 0.79

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 17/20 0.79
CHUK O15111 13/20 0.79
JAK2 O60674 1/20 0.61
CCNE1 P24864 1/20 0.60
CDK2 P24941 1/20 0.60
MAPK8 P45983 1/20 0.58
MAPK9 P45984 1/20 0.58
MAPK10 P53779 1/20 0.58
MAPK11 Q15759 1/20 0.58
MAPK14 Q16539 1/20 0.58
EPHX2 P34913 1/20 0.57

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
SCHEMBL3518489 0.87 IKBKB (0.62) IKBKBCHUKJAK2
SCHEMBL27634134 0.85 IKBKB (0.67) IKBKBCHUKJAK2CCNE1CDK2
SCHEMBL6273867 0.85 IKBKB (0.66) IKBKBCHUKJAK2CCNE1CDK2
SCHEMBL4064476 0.84 IKBKB (0.66) IKBKBCHUKJAK2CCNE1CDK2
SCHEMBL4383162 0.83 IKBKB (0.79) IKBKBCHUKJAK2CCNE1CDK2
SCHEMBL3516525 0.83 EPHX2 (0.61) IKBKBCHUKJAK2CDK2EPHX2
SCHEMBL3518974 0.81 IKBKB (0.56) IKBKBCHUKJAK2CDK2EPHX2
SCHEMBL3521180 0.81 IKBKB (0.67) IKBKBCHUKJAK2CDK2MAPK8
SCHEMBL3599373 0.81 IKBKB (0.67) IKBKBCHUK
SCHEMBL3518043 0.80 IKBKB (0.74) IKBKBCHUKJAK2CDK2MAPK8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7799915-B2 Anilino-pyrimidine analogs WYETH LLC (US) 2010-09-21 US claimed
US-20060079543-A1 Anilino-pyrimidine analogs WYETH (US) 2006-04-13 US claimed
US-7799915-B2 Anilino-pyrimidine analogs WYETH LLC (US) 2010-09-21 US disclosed
EP-2004638-A1 ANILINO-PYRIMIDINE PHENYL AND BENZOTHIOPHENE ANALOGS Wyeth a Corporation of the State of Delaware (US) 2008-12-24 EP disclosed
WO-2007120593-A1 ANILINO-PYRIMIDINE PHENYL AND BENZOTHIOPHENE ANALOGS WYETH (US) 2007-10-25 WO disclosed
US-20070244140-A1 Anilino-pyrimidine phenyl and benzothiophene analogs WYETH (US) 2007-10-18 US disclosed
US-20060079543-A1 Anilino-pyrimidine analogs WYETH (US) 2006-04-13 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 (2 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-20070244140-A1 Anilino-pyrimidine phenyl and benzothiophene analogs HPRT1, APRT, NUDT1 IKBKB 3482/4885CHUK 1792/4885JAK2 140/4885
US-20060079543-A1 Anilino-pyrimidine analogs DPYD, TYMP, ADORA3 IKBKB 3246/4885CHUK 2096/4885JAK2 341/4885

“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.