SCHEMBL4057181

SCHEMBL4057181

Cc1cc(Nc2nn(-c3ccc(C(C)(C)C)cc3)c(=O)c3ccc(Br)cc23)n(C(C)(C)C)n1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AURKA O14965 9/20 0.48
SYK P43405 2/20 0.39
NPC1 O15118 2/20 0.39
RAB9A P51151 1/20 0.39
MAPT P10636 2/20 0.37
GAA P10253 2/20 0.37
RECQL P46063 1/20 0.37
POLB P06746 1/20 0.36
PKM P14618 1/20 0.36
SMN1; SMN2 Q16637 3/20 0.34
ALDH1A1 P00352 2/20 0.34
HTT P42858 2/20 0.34
MEN1 O00255 2/20 0.34
KMT2A Q03164 2/20 0.34
HPGD P15428 1/20 0.34
TSHR P16473 1/20 0.34
ATM Q13315 1/20 0.34
KDM4E B2RXH2 1/20 0.33
S1PR4 O95977 1/20 0.33
HSP90AA1 P07900 1/20 0.33

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
SCHEMBL4056007 0.88 AURKA (0.48) AURKASYKNPC1MAPTPOLB
SCHEMBL4057836 0.85 AURKA (0.46) AURKASYKNPC1RAB9AMAPT
SCHEMBL4055994 0.84 AURKA (0.48) AURKASYKNPC1MAPTPOLB
SCHEMBL4064136 0.81 AURKA (0.46) AURKASYKNPC1RAB9AMAPT
SCHEMBL4058434 0.80 AURKA (0.56) AURKASYKNPC1RAB9AMAPT
SCHEMBL4058423 0.78 AURKA (0.59) AURKASYKNPC1RAB9AMAPT
SCHEMBL4062037 0.76 NPC1 (0.48) AURKASYKNPC1RAB9AMAPT
SCHEMBL4056021 0.74 AURKA (0.46) AURKASYKMAPTPOLBPKM
SCHEMBL4061109 0.69 AURKA (0.56) AURKASYKNPC1RAB9AMAPT
SCHEMBL20945087 0.67 NPC1 (0.39) AURKASYKNPC1RAB9AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1794148-B1 NOVEL PHTHALAZINONE DERIVATIVES, AS AURORA-A KINASE INHIBITORS HOFFMANN LA ROCHE (CH) 2009-04-15 EP disclosed
US-7501410-B2 Methods of inhibiting BTK and SYK protein kinases ROCHE PALO ALTO LLC (US) 2009-03-10 US disclosed
EP-1998777-A1 METHODS OF INHIBITING BTK AND SYK PROTEIN KINASES F. Hoffmann-La Roche AG (CH) 2008-12-10 EP disclosed
WO-2007107469-A1 METHODS OF INHIBITING BTK AND SYK PROTEIN KINASES F. HOFFMANN-LA ROCHE AG (CH) 2007-09-27 WO disclosed
US-20070219195-A1 e.g. 4-(5-Methyl-2H-pyrazole-3-ylamino)-phenyl-2H-phthalazin-1-one2-Phenyl-2,3-dihydro-phthalazine-1,4-dione; tyrosine kinase inhibitor; antiinflammatory agent; asthma, rheumatoid arthritis, systemic lupus erythematosus or multiple sclerosis ROCHE PALO ALTO LLC 2007-09-20 US disclosed
EP-1794148-A1 NOVEL PHTHALAZINONE DERIVATIVES, AS AURORA-A KINASE INHIBITORS F.HOFFMANN-LA ROCHE AG (CH) 2007-06-13 EP disclosed
US-7226923-B2 Phthalazinone derivatives HOFFMAN-LA ROCHE INC. (US) 2007-06-05 US disclosed
US-20060089359-A1 Phthalazinone derivatives F. HOFFMANN-LA ROCHE AG (CH) 2006-04-27 US disclosed
WO-2006032518-A1 NOVEL PHTHALAZINONE DERIVATIVES, AS AURORA-A KINASE INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2006-03-30 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 (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-20060089359-A1 Phthalazinone derivatives SDHA, SDHB, CYP3A5 AURKA 1585/4885SYK 3513/4885NPC1 549/4885
US-20070219195-A1 e.g. 4-(5-Methyl-2H-pyrazole-3-ylamino)-phenyl-2H-phthalazin-1-one2-Phenyl-2,3-dihydro-phthalazine-1,4-dione; tyrosine kinase inhibitor; antiinflammatory agent; asthma, rheumatoid arthritis, systemic lupus erythematosus or multiple sclerosis SYK, BTK, LCK AURKA 704/4885SYK 1/4885NPC1 4812/4885

“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.