SCHEMBL1763979

SCHEMBL1763979

CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)N(C(=N)N)C(=O)OCc3ccccc3)cc2C(F)(F)F)CC1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PDK4 Q16654 1/20 0.42
HTR6 P50406 1/20 0.40
GRM5 P41594 6/20 0.39
GRM1 Q13255 6/20 0.39
BTK Q06187 1/20 0.38
PTGDR2 Q9Y5Y4 3/20 0.38
LNPEP Q9UIQ6 1/20 0.37
NAMPT P43490 1/20 0.36
SCN9A Q15858 1/20 0.36
SOS1 Q07889 1/20 0.36
CNR1 P21554 1/20 0.35
TNK2 Q07912 1/20 0.35
GPR119 Q8TDV5 1/20 0.35

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
SCHEMBL1840448 0.91 PTGDR2 (0.38) BTKPTGDR2LNPEP
SCHEMBL1763781 0.81 SLC9A1 (0.45) GPR119
SCHEMBL31701876 0.79 PDK4 (0.49) PDK4HTR6GRM5GRM1NAMPT
SCHEMBL1764228 0.78 PDK4 (0.52) PDK4HTR6GRM5GRM1NAMPT
SCHEMBL1763861 0.74 PDK4 (0.50) PDK4HTR6GRM5GRM1NAMPT
SCHEMBL1763951 0.74 SLC9A1 (0.43) GPR119
SCHEMBL1764048 0.74 GPR119 (0.46) NAMPTGPR119
SCHEMBL21245850 0.73 PDK4 (0.53) PDK4HTR6GRM5GRM1BTK
SCHEMBL3326223 0.73 PDK4 (0.65) PDK4HTR6GRM5GRM1NAMPT
SCHEMBL17222863 0.72 GRM1 (0.54) PDK4HTR6GRM5GRM1NAMPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110118262-A1 Pyrrolidinyl and Piperidinyl Compounds Useful as NHE-1 Inhibitiors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-19 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 (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-20110118262-A1 Pyrrolidinyl and Piperidinyl Compounds Useful as NHE-1 Inhibitiors NHERF1, SLC9A1, SLC9A5 PDK4 717/4885HTR6 1324/4885GRM5 2030/4885

“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.