SCHEMBL4424952

SCHEMBL4424952

CC(C)(C)Oc1c(F)cccc1C#N

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 7/20 0.41
BCAT1 P54687 2/20 0.36
TSHR P16473 1/20 0.35
NAMPT P43490 1/20 0.33
BCAT2 O15382 1/20 0.33
HTR2A P28223 1/20 0.32
KAT6A Q92794 1/20 0.32
PDK1 Q15118 1/20 0.32
PDK2 Q15119 1/20 0.32
PDK3 Q15120 1/20 0.32
PDK4 Q16654 1/20 0.32
ALDH1A1 P00352 2/20 0.32
HTT P42858 1/20 0.32
TRPV4 Q9HBA0 1/20 0.32
KDM4E B2RXH2 1/20 0.31
NPC1 O15118 1/20 0.31
TP53 P04637 1/20 0.31
RAB9A P51151 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31

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
SCHEMBL16638710 0.80 KMT2A (0.36) ARSMN1; SMN2
SCHEMBL679158 0.79 AR (0.47) ARBCAT1TSHRHTR2APGR
SCHEMBL1761160 0.79 DYRK1A (0.38) ARTSHRNAMPTALDH1A1HTT
SCHEMBL16054616 0.75 CYP11B1 (0.40) ARTSHRHTR2AALDH1A1KDM4E
SCHEMBL6172992 0.75 NAMPT (0.34) TSHRNAMPTALDH1A1NPC1RAB9A
SCHEMBL10212099 0.73 ACHE (0.44) TSHRHTR2A
SCHEMBL30151827 0.73 AR (0.36) ARBCAT1TSHRBCAT2HTR2A
SCHEMBL28289636 0.72 AR (0.39) ARTSHRNAMPTHTR2AALDH1A1
SCHEMBL17030741 0.72 TSHR (0.39) ARBCAT1TSHRHTR2AKAT6A
SCHEMBL12100932 0.71 HTR1A (0.44) ARTSHRALDH1A1HTTKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7605163-B2 Benzoyl-piperazine derivatives HOFFMANN-LA ROCHE INC. (US) 2009-10-20 US disclosed
US-20080119486-A1 BENZOYL-PIPERAZINE DERIVATIVES JOLIDON SYNESE 2008-05-22 US disclosed
US-7319099-B2 Such as 1-{3-fluoro-4-[4-(2-isopropoxy-5-methanesulfonyl benzoyl)-piperazin-1-yl]-phenyl}-ethanone for treatment of psychoses, pain, neurodegenerative disfunction in memory and learning, schizophrenia, dementia, attention deficit disorders, or Alzheimer's disease HOFFMANN-LA ROCHE INC. (US) 2008-01-15 US disclosed
US-20050209241-A1 Benzoyl-piperazine derivatives HOFFMANN-LA ROCHE INC. 2005-09-22 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-20050209241-A1 Benzoyl-piperazine derivatives SLC1A2, SLC18A2, SLC6A7 AR 4207/4885BCAT1 175/4885TSHR 4739/4885
US-20080119486-A1 BENZOYL-PIPERAZINE DERIVATIVES SLC1A2, SLC18A2, SLC6A7 AR 4207/4885BCAT1 175/4885TSHR 4739/4885

“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.