SCHEMBL3516849

SCHEMBL3516849

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

nearest known ligand 0.68

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 13/20 0.68
CHUK O15111 2/20 0.57
HDAC4 P56524 1/20 0.49
HDAC6 Q9UBN7 1/20 0.49
MAPK8 P45983 1/20 0.46
MAPK10 P53779 1/20 0.46
SYK P43405 1/20 0.46
CDK2 P24941 4/20 0.45
CDK1 P06493 2/20 0.45
CDK4 P11802 2/20 0.45
MTOR P42345 1/20 0.44
SMG1 Q96Q15 1/20 0.44

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
SCHEMBL3521763 0.95 IKBKB (0.76) IKBKBCHUKMAPK8MAPK10SYK
SCHEMBL3516494 0.90 IKBKB (0.70) IKBKBCHUKHDAC4HDAC6MAPK8
SCHEMBL3520614 0.85 IKBKB (0.69) IKBKBCHUKHDAC4HDAC6MAPK8
SCHEMBL3519904 0.85 IKBKB (0.58) IKBKBCHUKMAPK8MAPK10SYK
SCHEMBL3518050 0.85 GSK3A (0.57) IKBKBCHUKCDK2CDK1CDK4
SCHEMBL3516413 0.83 IKBKB (0.58) IKBKBCHUKMAPK8MAPK10SYK
SCHEMBL3521390 0.83 IKBKB (0.58) IKBKBCHUKMAPK8MAPK10SYK
SCHEMBL3518974 0.83 IKBKB (0.56) IKBKBCHUKCDK2CDK4SMG1
SCHEMBL3518431 0.81 IKBKB (1.00) IKBKBMAPK8MAPK10SYKCDK2
SCHEMBL3521180 0.81 IKBKB (0.67) IKBKBCHUKMAPK8MAPK10SYK

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 4 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-7799915-B2 Anilino-pyrimidine analogs WYETH LLC (US) 2010-09-21 US 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 1792/4885HDAC4 2587/4885
US-20060079543-A1 Anilino-pyrimidine analogs DPYD, TYMP, ADORA3 IKBKB 3246/4885CHUK 2096/4885HDAC4 3774/4885

“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.