SCHEMBL826296

SCHEMBL826296

CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc(N)cc3[N+](=O)[O-])c2)c1

nearest known ligand 0.60

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
BRAF P15056 16/20 0.60
KDR P35968 5/20 0.60
MEN1 O00255 1/20 0.47
ALDH1A1 P00352 1/20 0.47
LMNA P02545 1/20 0.47
MAPT P10636 1/20 0.47
KMT2A Q03164 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
CYP2C9 P11712 2/20 0.46
POLB P06746 1/20 0.45

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
SCHEMBL2197270 0.86 BRAF (0.54) BRAFKDRCYP2C9
SCHEMBL826173 0.86 BRAF (0.56) BRAFKDRCYP2C9
SCHEMBL826565 0.85 PTGS1 (0.57) KDRMEN1ALDH1A1LMNAMAPT
SCHEMBL826510 0.84 BRAF (0.57) BRAFKDRCYP2C9
SCHEMBL2190254 0.83 BRAF (0.57) BRAFKDRMEN1KMT2ACYP2C9
SCHEMBL2193922 0.83 BRAF (0.58) BRAFKDRMEN1ALDH1A1LMNA
SCHEMBL827385 0.83 BRAF (0.58) BRAFKDRMEN1ALDH1A1LMNA
SCHEMBL2192214 0.82 FFAR1 (0.67) BRAFKDRMEN1ALDH1A1LMNA
SCHEMBL826112 0.81 BRAF (0.57) BRAFKDRMEN1ALDH1A1LMNA
SCHEMBL2334149 0.81 POLB (0.47) BRAFKDRMEN1ALDH1A1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8497274-B2 Heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-07-30 US disclosed
US-20120214855-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-08-23 US disclosed
US-8143258-B2 Benzothiazole compounds useful for Raf inhibition TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-27 US disclosed
EP-2358689-A1 Benzothiazole derivatives as anticancer agents Takeda Pharmaceutical Company Limited (JP) 2011-08-24 EP disclosed
US-20100216810-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-26 US disclosed
WO-2010064722-A1 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-06-10 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-20120214855-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 BRAF 1/4885KDR 1130/4885MEN1 692/4885
US-20100216810-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 BRAF 1/4885KDR 1130/4885MEN1 692/4885

“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.