SCHEMBL4892877

SCHEMBL4892877

CC(C)N1C(=O)C(C)(C)c2cc3[nH]c(-c4n[nH]c5ccc(NS(=O)(=O)c6ccc(F)cc6)cc45)nc3cc21

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITK Q08881 5/20 0.49
AURKA O14965 2/20 0.41
AURKB Q96GD4 2/20 0.41
PDPK1 O15530 4/20 0.38
POLB P06746 1/20 0.37
HSPD1 P10809 1/20 0.37
PTPN2 P17706 1/20 0.37
PTPN1 P18031 1/20 0.37
PTPN5 P54829 1/20 0.37
HSPE1 P61604 1/20 0.37
MAP2K4 P45985 3/20 0.36
BRD4 O60885 1/20 0.36
ESR1 P03372 1/20 0.36
FLT3 P36888 1/20 0.36

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
SCHEMBL4892853 0.88 AURKA (0.51) ITKAURKAAURKBPDPK1POLB
SCHEMBL4894914 0.86 ITK (0.40) ITKAURKAAURKBPDPK1
SCHEMBL4890225 0.85 ITK (0.40) ITKAURKAAURKBPDPK1HSPD1
SCHEMBL4888848 0.80 AURKA (0.52) ITKAURKAAURKBPDPK1FLT3
SCHEMBL5189724 0.80 AURKA (0.43) AURKAAURKBPDPK1FLT3
SCHEMBL4897206 0.79 ITK (0.50) ITKAURKAAURKBPDPK1POLB
SCHEMBL5192185 0.79 MAPT (0.43) AURKAAURKBFLT3
SCHEMBL5954211 0.77 AURKA (0.51) ITKAURKAAURKBPDPK1FLT3
SCHEMBL5954682 0.76 AURKA (0.45) ITKAURKAAURKBPDPK1BRD4
SCHEMBL5954782 0.76 AURKA (0.49) ITKAURKAAURKBPDPK1MAP2K4

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
JP-2008524151-A 2008-07-10 JP claimed
EP-1831224-A2 TRYCYCLIC HETEROCYCLES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. Hoffmann-Roche AG (CH) 2007-09-12 EP claimed
US-20060142247-A1 Tricyclic heterocycles HOFFMANN-LA ROCHE INC. 2006-06-29 US claimed
WO-2006063841-A2 TRYCYCLIC HETEROCYCLES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2006-06-22 WO claimed
EP-1831224-A2 TRYCYCLIC HETEROCYCLES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. Hoffmann-Roche AG (CH) 2007-09-12 EP disclosed
US-20060142247-A1 Tricyclic heterocycles HOFFMANN-LA ROCHE INC. 2006-06-29 US disclosed
WO-2006063841-A2 TRYCYCLIC HETEROCYCLES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2006-06-22 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-20060142247-A1 Tricyclic heterocycles CYP11B1, CYP11B2, CYP3A43 ITK 1964/4885AURKA 2529/4885AURKB 2155/4885

“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.