SCHEMBL9997229

SCHEMBL9997229

COC(=O)C(C#N)c1ccc(F)cc1F

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.42
CES1 P23141 1/20 0.42
NR3C2 P08235 4/20 0.40
NR3C1 P04150 1/20 0.40
PSEN1 P49768 1/20 0.39
PSEN2 P49810 1/20 0.39
APH1B Q8WW43 1/20 0.39
NCSTN Q92542 1/20 0.39
APH1A Q96BI3 1/20 0.39
PSENEN Q9NZ42 1/20 0.39
ALDH1A1 P00352 1/20 0.38
NPC1 O15118 1/20 0.37
RAB9A P51151 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
MAPT P10636 1/20 0.37

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
SCHEMBL28621086 0.83 KMT2A (0.36) NR3C2NR3C1PSEN1PSEN2APH1B
SCHEMBL1722361 0.83 CES2 (0.45) CES2CES1ALDH1A1SMN1; SMN2MAPT
SCHEMBL22445590 0.82 CYP1A2 (0.39) NR3C2NR3C1PSEN1PSEN2APH1B
SCHEMBL1274082 0.81 KMT2A (0.43) CES2CES1ALDH1A1SMN1; SMN2MAPT
SCHEMBL4855450 0.78 ALDH1A1 (0.47) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL31724117 0.78 ALDH1A1 (0.47) ALDH1A1SMN1; SMN2MAPT
SCHEMBL6400373 0.78 CES2 (0.58) CES2CES1NR3C2PSEN1PSEN2
SCHEMBL31117167 0.78 CES2 (0.46) CES2CES1NR3C2PSEN1PSEN2
SCHEMBL8595608 0.78 CES2 (0.58) CES2CES1NR3C2PSEN1PSEN2
SCHEMBL31560789 0.78 CES2 (0.46) CES2CES1NR3C2PSEN1PSEN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10448639-B2 Fungicidal pyrazoles FMC CORPORATION (US) 2019-10-22 US disclosed
US-20170223959-A1 FUNGICIDAL PYRAZOLES FMC CORPORATION 2017-08-10 US disclosed
US-9655361-B2 Fungicidal pyrazoles E I DU PONT DE NEMOURS AND COMPANY (US) 2017-05-23 US disclosed
EP-2403834-B1 FUNGICIDAL PYRAZOLES DU PONT (US) 2015-12-02 EP disclosed
US-20150230467-A1 FUNGICIDAL PYRAZOLES FMC CORPORATION 2015-08-20 US disclosed
US-9062005-B2 Fungicidal pyrazoles E I DU PONT DE NEMOURS AND COMPANY (US) 2015-06-23 US disclosed
US-20110319430-A1 FUNGICIDAL PYRAZOLES E.I. DU PONT NEMOURS AND COMPANY (US) 2011-12-29 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 (4 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-20110319430-A1 FUNGICIDAL PYRAZOLES CBR3, CBR1, CYP2S1 CES2 1539/4885CES1 868/4885NR3C2 318/4885
US-10448639-B2 Fungicidal pyrazoles CBR3, CBR1, CYP2S1 CES2 1539/4885CES1 868/4885NR3C2 318/4885
US-20150230467-A1 FUNGICIDAL PYRAZOLES CBR3, CBR1, CYP2S1 CES2 1539/4885CES1 868/4885NR3C2 318/4885
US-20170223959-A1 FUNGICIDAL PYRAZOLES CBR3, CBR1, CYP2S1 CES2 1539/4885CES1 868/4885NR3C2 318/4885

“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.