SCHEMBL2961646

SCHEMBL2961646

N#Cc1ccc[c]c1OC(F)(F)F

nearest known ligand 0.31

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.31
ALDH1A1 P00352 2/20 0.31
MEN1 O00255 1/20 0.31
TP53 P04637 1/20 0.31
CYP3A4 P08684 1/20 0.31
MAPT P10636 1/20 0.31
ALOX15 P16050 1/20 0.31
BLM P54132 1/20 0.31
KMT2A Q03164 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
HIF1A Q16665 1/20 0.31
HSD17B10 Q99714 1/20 0.31
EPAS1 Q99814 1/20 0.31
TDP1 Q9NUW8 1/20 0.31
SLC22A12 Q96S37 2/20 0.31
PDK2 Q15119 1/20 0.30
KDM4E B2RXH2 1/20 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
SCHEMBL16952507 0.82
SCHEMBL2034789 0.76 GAA (0.41) TSHRALDH1A1MAPTSMN1; SMN2KDM4E
SCHEMBL16791888 0.75 KCNN4 (0.33) TSHRALDH1A1KDM4E
SCHEMBL134889 0.74 KDM5A (0.36) TSHRALDH1A1MEN1TP53CYP3A4
SCHEMBL4404035 0.73 AR (0.36) ALDH1A1MAPTSLC22A12PDK2KDM4E
SCHEMBL16956643 0.73
SCHEMBL622920 0.73 DDB1 (0.34) ALDH1A1KDM4E
SCHEMBL900817 0.73 EPHX2 (0.32)
SCHEMBL1068440 0.72 HSD11B1 (0.33) ALDH1A1TDP1SLC22A12
SCHEMBL4290700 0.72 CYP1A2 (0.35) TSHRALDH1A1CYP3A4SLC22A12PDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7759390-B2 chemokine receptor 9(CCR9) antagonists such as, 5-Chloro-thiophene-2-sulfonic acid (4-cyano-2-methyl-phenyl)-amide, used for treating autimmune and inflammatory diseases, transplantat rejection and cancer NOVARTIS AG (CH) 2010-07-20 US claimed
US-20080300295-A1 Inhibitors of Ccr9 Activity NOVARTIS AG (CH) 2008-12-04 US claimed
EP-1966182-A1 INHIBITORS OF CCR9 ACTIVITY Novartis AG (CH) 2008-09-10 EP claimed
WO-2007071440-A1 INHIBITORS OF CCR9 ACTIVITY NOVARTIS AG (CH) 2007-06-28 WO claimed
EP-2900645-B1 HERBICIDAL AND FUNGICIDAL 3-PHENYLISOXAZOLIN DERIVATIVES BAYER CROPSCIENCE AG (DE) 2019-08-21 EP disclosed
US-9585392-B2 3-phenylisoxazolin derivatives with herbicidal action BAYER CROPSCIENCE AG (DE) 2017-03-07 US disclosed
US-20150245615-A1 3-PHENYLISOXAZOLIN DERIVATIVES WITH HERBICIDAL ACTION BAYER CROPSCIENCE AG (DE) 2015-09-03 US disclosed
EP-2900645-A1 3-PHENYLISOXAZOLIN DERIVATIVES WITH HERBICIDAL ACTION Bayer CropScience AG (DE) 2015-08-05 EP disclosed
US-7759390-B2 chemokine receptor 9(CCR9) antagonists such as, 5-Chloro-thiophene-2-sulfonic acid (4-cyano-2-methyl-phenyl)-amide, used for treating autimmune and inflammatory diseases, transplantat rejection and cancer NOVARTIS AG (CH) 2010-07-20 US disclosed
US-20080300295-A1 Inhibitors of Ccr9 Activity NOVARTIS AG (CH) 2008-12-04 US disclosed
US-20080275114-A1 Inhibitors of Ccr9 Activity NOVARTIS AG (CH) 2008-11-06 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 (3 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-20080300295-A1 Inhibitors of Ccr9 Activity CCR9, CCR1, CCR4 TSHR 1137/4885ALDH1A1 1383/4885MEN1 2393/4885
US-20080275114-A1 Inhibitors of Ccr9 Activity CCR9, CCR1, CCR4 TSHR 3036/4885ALDH1A1 1165/4885MEN1 2702/4885
US-20150245615-A1 3-PHENYLISOXAZOLIN DERIVATIVES WITH HERBICIDAL ACTION CYP4X1, CBR3, PAOX TSHR 1336/4885ALDH1A1 1019/4885MEN1 4770/4885

“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.