SCHEMBL2450423

SCHEMBL2450423

CC(C)(C)c1cc(-c2cc(F)c[nH]c2=O)c2ncc(N3CC[C@H](CNS(C)(=O)=O)C3)nc2c1

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
IRAK1 P51617 1/20 0.36
SMO Q99835 1/20 0.34
AURKA O14965 2/20 0.33
AURKB Q96GD4 2/20 0.33
TDO2 P48775 1/20 0.32
CKS1B P61024 1/20 0.31
SKP1 P63208 1/20 0.31
SKP2 Q13309 1/20 0.31
PTPN11 Q06124 1/20 0.30
JAK2 O60674 3/20 0.30
JAK1 P23458 3/20 0.30
TYK2 P29597 3/20 0.30
JAK3 P52333 3/20 0.30

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
SCHEMBL1702883 0.85 TDO2 (0.46) SMOTDO2
SCHEMBL2449503 0.85 IRAK1 (0.36) IRAK1SMOAURKAAURKBCKS1B
SCHEMBL2481359 0.81 IRAK1 (0.40) IRAK1SMOAURKAAURKBCKS1B
SCHEMBL1702563 0.75 TDO2 (0.41) IRAK1SMOTDO2
SCHEMBL1702346 0.71 TDO2 (0.41) IRAK1SMOTDO2
SCHEMBL2449045 0.71 AURKA (0.40) IRAK1SMOAURKAAURKBJAK2
SCHEMBL2450428 0.70
SCHEMBL1703193 0.70 SGK1 (0.40) JAK2
SCHEMBL3759266 0.70 IRAK1 (0.37) IRAK1SMOAURKAAURKB
SCHEMBL2452342 0.69 AURKA (0.43) IRAK1SMOAURKAAURKBJAK2

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
EP-2440528-B1 HETEROCYCLIC ANTIVIRAL COMPOUNDS HOFFMANN LA ROCHE (CH) 2014-10-08 EP claimed
US-20100311760-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS DE VICENTE FIDALGO JAVIER 2010-12-09 US claimed
EP-2440528-B1 HETEROCYCLIC ANTIVIRAL COMPOUNDS HOFFMANN LA ROCHE (CH) 2014-10-08 EP disclosed
EP-2440528-B1 HETEROCYCLIC ANTIVIRAL COMPOUNDS HOFFMANN LA ROCHE (CH) 2014-10-08 EP disclosed
US-8487103-B2 Quinoline inhibitors of hepatitis C virus polymerase ROCHE PALO ALTO LLC (US) 2013-07-16 US disclosed
US-8487103-B2 Quinoline inhibitors of hepatitis C virus polymerase ROCHE PALO ALTO LLC (US) 2013-07-16 US disclosed
US-20110300103-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS ROCHE PALO ALTO LLC (US) 2011-12-08 US disclosed
US-20110300103-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS ROCHE PALO ALTO LLC (US) 2011-12-08 US disclosed
US-8026253-B2 Quinoline inhibitors of HCV polymerase ROCHE PALO ALTO LLC (US) 2011-09-27 US disclosed
US-8026253-B2 Quinoline inhibitors of HCV polymerase ROCHE PALO ALTO LLC (US) 2011-09-27 US disclosed
WO-2010142656-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2010-12-16 WO disclosed
US-20100311760-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS DE VICENTE FIDALGO JAVIER 2010-12-09 US disclosed
US-20100311760-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS DE VICENTE FIDALGO JAVIER 2010-12-09 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-20100311760-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS EIF2AK2, XDH, GTF3C4 IRAK1 2850/4885SMO 3411/4885AURKA 4099/4885
US-20110300103-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS EIF2AK2, ZC3HAV1, IRF3 IRAK1 2103/4885SMO 4220/4885AURKA 3797/4885

“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.