SCHEMBL4177742

SCHEMBL4177742

O=C(O)C(=CN(c1cc(F)c(F)c(F)c1)C1CCCC1)C(=O)O

nearest known ligand 0.33

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
RIPK1 Q13546 2/20 0.33
TSHR P16473 1/20 0.32
CES2 O00748 1/20 0.32
CES1 P23141 1/20 0.32
TRPM8 Q7Z2W7 1/20 0.31
ALDH1A1 P00352 2/20 0.31
HDAC6 Q9UBN7 1/20 0.31
KDM4E B2RXH2 1/20 0.31
MEN1 O00255 1/20 0.31
NPC1 O15118 1/20 0.31
MITF O75030 1/20 0.31
RAB9A P51151 1/20 0.31
KMT2A Q03164 1/20 0.31
PAX8 Q06710 1/20 0.31
SMN1; SMN2 Q16637 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
SCHEMBL25069399 0.73 NPSR1 (0.40) ALDH1A1KDM4EMEN1RAB9AKMT2A
SCHEMBL3649215 0.67 HDAC6 (0.32) RIPK1HDAC6
SCHEMBL4105036 0.66 RIPK1 (0.32) RIPK1CES2CES1
SCHEMBL3648583 0.64 RIPK1 (0.32) RIPK1HDAC6
Bicarbonate SCHEMBL9629020 0.61 KMO (0.46) CES2CES1HDAC6KDM4ENPC1
SCHEMBL2096953 0.58 CES2 (0.43) RIPK1CES2CES1TRPM8ALDH1A1
SCHEMBL3870325 0.58 EGFR (0.41) CES2CES1NPC1RAB9A
SCHEMBL7968227 0.57 TRPA1 (0.42) CES2CES1ALDH1A1KDM4ESMN1; SMN2
SCHEMBL6201444 0.57 TRPA1 (0.42) CES2CES1ALDH1A1KDM4ESMN1; SMN2
SCHEMBL29069399 0.56 NPSR1 (0.46) TSHRTRPM8ALDH1A1KDM4EMEN1

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-8629126-B2 Quinolone derivative or pharmaceutically acceptable salt thereof ASTELLAS PHARMA INC. (JP) 2014-01-14 US disclosed
US-20120136025-A1 QUINOLONE DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF ASTELLAS PHARMA INC. (JP) 2012-05-31 US disclosed
US-20090197834-A1 QUINOLONE DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF ASTELLAS PHARMA INC. (JP) 2009-08-06 US disclosed
EP-1995240-A1 QUINOLONE DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF Astellas Pharma Inc. (JP) 2008-11-26 EP 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-20120136025-A1 QUINOLONE DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF P2RY10, P2RY12, P2RY11 RIPK1 4358/4885TSHR 1541/4885CES2 3122/4885
US-20090197834-A1 QUINOLONE DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF P2RY12, P2RY11, P2RY10 RIPK1 4069/4885TSHR 1363/4885CES2 3772/4885

“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.