SCHEMBL827385

SCHEMBL827385

CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc([N+](=O)[O-])cc3C#N)c2)c1

nearest known ligand 0.58

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
BRAF P15056 8/20 0.58
KDR P35968 5/20 0.58
LMNA P02545 5/20 0.56
SMN1; SMN2 Q16637 5/20 0.56
MAPT P10636 5/20 0.56
MEN1 O00255 4/20 0.56
KMT2A Q03164 4/20 0.56
ALDH1A1 P00352 4/20 0.56
HTT P42858 2/20 0.54
EYA2 O00167 1/20 0.54
FFAR1 O14842 1/20 0.51
CRHBP P24387 1/20 0.47
CRHR2 Q13324 1/20 0.47
HSP90AA1 P07900 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
HPGD P15428 1/20 0.47
SETD7 Q8WTS6 1/20 0.46

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
SCHEMBL2193922 0.90 BRAF (0.58) BRAFKDRLMNASMN1; SMN2MAPT
SCHEMBL826112 0.88 BRAF (0.57) BRAFKDRLMNASMN1; SMN2MAPT
SCHEMBL2192214 0.87 FFAR1 (0.67) BRAFKDRLMNASMN1; SMN2MAPT
SCHEMBL826173 0.86 BRAF (0.56) BRAFKDR
SCHEMBL2858498 0.83 MEN1 (0.67) BRAFLMNASMN1; SMN2MAPTMEN1
SCHEMBL2851508 0.83 BRAF (0.57) BRAFKDRLMNAMAPTALDH1A1
SCHEMBL826296 0.83 BRAF (0.60) BRAFKDRLMNASMN1; SMN2MAPT
SCHEMBL2196130 0.82 SETD7 (0.59) BRAFKDRLMNASMN1; SMN2MAPT
SCHEMBL2192812 0.81 BRAF (0.54) BRAFKDRLMNASMN1; SMN2MAPT
SCHEMBL2337545 0.81 MAPT (0.54) LMNASMN1; SMN2MAPTMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2358689-B9 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL (JP) 2016-08-03 EP disclosed
EP-2358689-B1 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL (JP) 2015-09-30 EP disclosed
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 1130/4885LMNA 4053/4885
US-20100216810-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 BRAF 1/4885KDR 1130/4885LMNA 4053/4885

“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.