SCHEMBL18096136

SCHEMBL18096136

C[C@H]1CNCCN1C(=O)[C@H](O)CC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 2/20 0.38
PLD1 Q13393 1/20 0.36
F2RL1 P55085 1/20 0.33
F2 P00734 1/20 0.32
F9 P00740 1/20 0.32
F10 P00742 1/20 0.32
F12 P00748 1/20 0.32
PRSS1 P07477 1/20 0.32
PRSS2 P07478 1/20 0.32
F7 P08709 1/20 0.32
PRSS3 P35030 1/20 0.32
SIGMAR1 Q99720 1/20 0.31
KHK P50053 1/20 0.30

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
SCHEMBL21124325 0.80 PLD1 (0.36) DPP4PLD1F2F9F10
SCHEMBL21036475 0.80 PLD1 (0.36) DPP4PLD1F2F9F10
SCHEMBL12583222 0.78 PLD1 (0.43) DPP4PLD1
SCHEMBL12413694 0.76 PLD1 (0.44) DPP4PLD1
SCHEMBL12414489 0.76 PLD1 (0.44) DPP4PLD1
SCHEMBL25381400 0.76 PLD1 (0.44) DPP4PLD1
SCHEMBL22791098 0.75 DPP4 (0.43) DPP4PLD1SIGMAR1KHK
Hydrochloric Acid SCHEMBL28320677 0.74 PLD1 (0.43) DPP4PLD1
SCHEMBL14683864 0.74 HPGD (0.41) DPP4SIGMAR1
Hydrochloric Acid SCHEMBL28320678 0.74 PLD1 (0.43) DPP4PLD1

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-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED 2018-03-01 US disclosed
US-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED 2018-03-01 US disclosed
US-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED 2018-03-01 US disclosed
WO-2016154075-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-09-29 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-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY F2RL1, PARP12, TFPI2 DPP4 792/4885PLD1 637/4885F2RL1 1/4885

“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.