SCHEMBL9946554

SCHEMBL9946554

C[C@@H](C#N)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PDE2A O00408 2/20 0.38
MAPT P10636 1/20 0.35
RAPGEF3 O95398 2/20 0.35
RAPGEF4 Q8WZA2 2/20 0.35
CES2 O00748 1/20 0.34
RPS6KA3 P51812 1/20 0.34
JAK3 P52333 1/20 0.34
TACR1 P25103 5/20 0.34
AKR1C3 P42330 1/20 0.34
AKR1C2 P52895 1/20 0.34
PNMT P11086 1/20 0.33
IDO1 P14902 1/20 0.33
TDO2 P48775 1/20 0.33
GPBAR1 Q8TDU6 2/20 0.32
AR P10275 1/20 0.32
ALDH1A1 P00352 1/20 0.32
TACR3 P29371 2/20 0.32

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
SCHEMBL4320385 1.00 PDE2A (0.38) PDE2AMAPTRAPGEF3RAPGEF4CES2
SCHEMBL13950150 1.00 PDE2A (0.38) PDE2AMAPTRAPGEF3RAPGEF4CES2
SCHEMBL9946553 0.90 PDE2A (0.34) PDE2AMAPTRAPGEF4PNMT
SCHEMBL27268122 0.83 CES2 (0.38) PDE2AMAPTRAPGEF3RAPGEF4CES2
SCHEMBL27268028 0.79 RAPGEF3 (0.34) PDE2ARAPGEF3RAPGEF4CES2RPS6KA3
SCHEMBL27268778 0.79 PDE2A (0.43) PDE2AMAPTCES2TACR1AKR1C3
SCHEMBL27372509 0.78 IDO1 (0.31) RAPGEF3RAPGEF4RPS6KA3JAK3TACR1
SCHEMBL27268893 0.77 CES2 (0.33) PDE2AMAPTRAPGEF3RAPGEF4CES2
SCHEMBL28284728 0.77 TACR1 (0.37) MAPTRAPGEF3RAPGEF4CES2RPS6KA3
SCHEMBL28061635 0.77 TACR1 (0.37) MAPTRAPGEF3RAPGEF4CES2RPS6KA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8865707-B2 Cholesteryl ester transfer protein inhibitors MERCK SHARP & DOHME CORP. (US) 2014-10-21 US disclosed
US-8865707-B2 Cholesteryl ester transfer protein inhibitors MERCK SHARP & DOHME CORP. (US) 2014-10-21 US disclosed
EP-1973546-B1 CHOLESTERYL ESTER TRANSFER PROTEIN INHIBITORS MERCK SHARP & DOHME (US) 2012-06-13 EP disclosed
US-20090018054-A1 Cholesteryl Ester Transfer Protein Inhibitors MERCK SHARP & DOHME LLC 2009-01-15 US disclosed
US-20090018054-A1 Cholesteryl Ester Transfer Protein Inhibitors MERCK SHARP & DOHME LLC 2009-01-15 US disclosed
WO-2007081570-A2 CHOLESTERYL ESTER TRANSFER PROTEIN INHIBITORS MERCK & CO., INC. (US) 2007-07-19 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 (1 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-20090018054-A1 Cholesteryl Ester Transfer Protein Inhibitors CETP, APOB, MTTP PDE2A 1525/4885MAPT 3005/4885RAPGEF3 3777/4885

“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.