SCHEMBL826009

SCHEMBL826009

N#Cc1cc([N+](=O)[O-])ccc1Oc1cc(NC(=O)C(F)(F)F)c(F)cc1Cl

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.44
PDK1 Q15118 1/20 0.43
PDK2 Q15119 1/20 0.43
PDK3 Q15120 1/20 0.43
PDK4 Q16654 1/20 0.43
PLA2G7 Q13093 1/20 0.42
HTT P42858 4/20 0.41
SMN1; SMN2 Q16637 4/20 0.41
LMNA P02545 3/20 0.41
GAA P10253 2/20 0.41
ALDH1A1 P00352 2/20 0.41
THRB P10828 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
MAPT P10636 5/20 0.41
EYA2 O00167 1/20 0.41
POLB P06746 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
MEN1 O00255 5/20 0.39
KMT2A Q03164 5/20 0.39
PKM P14618 1/20 0.39

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
SCHEMBL826448 0.84 HTT (0.47) PLA2G7HTTSMN1; SMN2LMNAGAA
SCHEMBL826431 0.84 SLC22A12 (0.39) PDK1PDK2PDK3PDK4PLA2G7
SCHEMBL2857702 0.78 HSPB1 (0.51) PDK1PDK2PDK3PDK4HTT
SCHEMBL826449 0.78 VCAM1 (0.52) VCAM1PLA2G7HTTSMN1; SMN2LMNA
SCHEMBL826543 0.75 MEN1 (0.53) PLA2G7HTTSMN1; SMN2LMNAALDH1A1
SCHEMBL11096315 0.73 VCAM1 (0.60) VCAM1PLA2G7HTTSMN1; SMN2LMNA
SCHEMBL2090148 0.72 ALDH1A1 (0.69) PDK1PDK2PDK3PDK4HTT
SCHEMBL11094531 0.72 VCAM1 (0.62) VCAM1PLA2G7HTTSMN1; SMN2LMNA
SCHEMBL1817100 0.71 PDK1 (0.76) PDK1PDK2PDK3PDK4HTT
SCHEMBL2072672 0.71 MAPT (0.60) PDK1PDK2PDK3PDK4HTT

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 VCAM1 4504/4885PDK1 587/4885PDK2 806/4885
US-20100216810-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 VCAM1 4504/4885PDK1 587/4885PDK2 806/4885

“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.