SCHEMBL1763545

SCHEMBL1763545

N=C(N)NC(=O)c1ccc(C2CCN(C(=O)C(N)Cc3cscn3)CC2)c(C(F)(F)F)c1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 1/20 0.46
SLC9A1 P19634 17/20 0.46
CYP2C9 P11712 10/20 0.46
CYP3A4 P08684 6/20 0.46
CYP2C19 P33261 9/20 0.42
CYP2D6 P10635 4/20 0.42
ADRA1D P25100 2/20 0.42
SLC6A3 Q01959 2/20 0.42
HTR2A P28223 1/20 0.42
SLC9A2 Q9UBY0 1/20 0.42
KCNH2 Q12809 1/20 0.41
DPP4 P27487 1/20 0.40
DPP8 Q6V1X1 1/20 0.40
DPP9 Q86TI2 1/20 0.40

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
SCHEMBL1763738 0.85 SLC9A1 (0.47) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL1763848 0.85 SLC9A1 (0.47) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL1763774 0.85 SLC9A1 (0.47) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL7980132 0.84 SLC9A1 (0.53) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL1764258 0.84 SLC9A1 (0.53) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL1763833 0.84 SLC9A1 (0.51) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL1763745 0.84 SLC9A1 (0.49) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL1763714 0.83 SLC9A1 (0.52) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL1763906 0.83 SLC9A1 (0.47) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6
SCHEMBL7980131 0.83 SLC9A1 (0.49) SLC9A1CYP2C9CYP3A4CYP2C19CYP2D6

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-20110118262-A1 Pyrrolidinyl and Piperidinyl Compounds Useful as NHE-1 Inhibitiors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-19 US disclosed
US-20110118262-A1 Pyrrolidinyl and Piperidinyl Compounds Useful as NHE-1 Inhibitiors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-19 US disclosed
US-20110118262-A1 Pyrrolidinyl and Piperidinyl Compounds Useful as NHE-1 Inhibitiors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-19 US disclosed
WO-2010005783-A1 PYRROLIDINYL AND PIPERIDINYL COMPOUNDS USEFUL AS NHE-1 INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-01-14 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-20110118262-A1 Pyrrolidinyl and Piperidinyl Compounds Useful as NHE-1 Inhibitiors NHERF1, SLC9A1, SLC9A5 OPRD1 1562/4885SLC9A1 2/4885CYP2C9 1660/4885

“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.