SCHEMBL1763591

SCHEMBL1763591

COc1cc(C2CCN(C(=O)C(C)(O)c3ccccc3)CC2)c(C(F)(F)F)cc1C(=O)NC(=N)N

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SLC9A1 P19634 8/20 0.51
RBP4 P02753 7/20 0.42
CYP2C19 P33261 4/20 0.41
CYP2C9 P11712 3/20 0.41
KCNH2 Q12809 2/20 0.41
CYP3A4 P08684 1/20 0.41
ESR1 P03372 1/20 0.40
ESR2 Q92731 1/20 0.40
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
NPY2R P49146 1/20 0.39
CYP2D6 P10635 1/20 0.37
S1PR1 P21453 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
SCHEMBL1763588 1.00 SLC9A1 (0.51) SLC9A1RBP4CYP2C19CYP2C9KCNH2
SCHEMBL1764112 1.00 SLC9A1 (0.51) SLC9A1RBP4CYP2C19CYP2C9KCNH2
SCHEMBL12593561 0.89 MEN1 (0.39) SLC9A1RBP4ESR1ESR2MEN1
SCHEMBL12593560 0.89 MEN1 (0.39) SLC9A1RBP4ESR1ESR2MEN1
SCHEMBL1763883 0.85 SLC9A1 (0.69) SLC9A1RBP4CYP2C19CYP2C9KCNH2
SCHEMBL1763494 0.84 SLC9A1 (0.51) SLC9A1RBP4CYP2C19CYP2C9KCNH2
SCHEMBL1763498 0.84 SLC9A1 (0.51) SLC9A1RBP4CYP2C19CYP2C9KCNH2
SCHEMBL1763399 0.82 SLC9A1 (0.54) SLC9A1RBP4CYP2C19CYP2C9CYP3A4
SCHEMBL1764148 0.82 SLC9A1 (0.55) SLC9A1RBP4CYP2C19CYP2C9MEN1
SCHEMBL1763461 0.82 SLC9A1 (0.55) SLC9A1RBP4CYP2C19CYP2C9KCNH2

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 SLC9A1 2/4885RBP4 4521/4885CYP2C19 917/4885

“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.