SCHEMBL826112

SCHEMBL826112

COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
BRAF P15056 10/20 0.57
KDR P35968 5/20 0.57
MEN1 O00255 5/20 0.54
KMT2A Q03164 5/20 0.54
MAPT P10636 3/20 0.54
SMN1; SMN2 Q16637 3/20 0.54
ALDH1A1 P00352 2/20 0.54
LMNA P02545 2/20 0.54
FFAR1 O14842 1/20 0.49
HPGD P15428 1/20 0.47
SETD7 Q8WTS6 1/20 0.47
PYGL P06737 2/20 0.46
CYP2C9 P11712 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
SCHEMBL827385 0.88 BRAF (0.58) BRAFKDRMEN1KMT2AMAPT
SCHEMBL2193922 0.88 BRAF (0.58) BRAFKDRMEN1KMT2AMAPT
SCHEMBL826510 0.86 BRAF (0.57) BRAFKDRCYP2C9
SCHEMBL2192214 0.86 FFAR1 (0.67) BRAFKDRMEN1KMT2AMAPT
SCHEMBL2196130 0.82 SETD7 (0.59) BRAFKDRMEN1KMT2AMAPT
SCHEMBL2858498 0.82 MEN1 (0.67) BRAFMEN1KMT2AMAPTSMN1; SMN2
SCHEMBL826296 0.81 BRAF (0.60) BRAFKDRMEN1KMT2AMAPT
SCHEMBL2851508 0.81 BRAF (0.57) BRAFKDRMAPTALDH1A1LMNA
SCHEMBL2336817 0.81 MEN1 (0.52) MEN1KMT2AMAPTSMN1; SMN2ALDH1A1
SCHEMBL2192812 0.79 BRAF (0.54) BRAFKDRMEN1KMT2AMAPT

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 5 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

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.