SCHEMBL16615013

SCHEMBL16615013

C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)c(C(F)(F)F)cc3n2)CCN1C(=O)OCc1ccccc1

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.49
PDK2 Q15119 1/20 0.49
PDK3 Q15120 1/20 0.49
PDK4 Q16654 1/20 0.49
F2RL1 P55085 4/20 0.45
SPR P35270 1/20 0.39
RBP4 P02753 3/20 0.39
TRPC3 Q13507 1/20 0.38
TRPC7 Q9HCX4 1/20 0.38
SMYD3 Q9H7B4 1/20 0.38
CSNK1D P48730 1/20 0.38
SMO Q99835 1/20 0.37
GHSR Q92847 1/20 0.37
CXCR3 P49682 1/20 0.36
HDAC1 Q13547 1/20 0.36
HDAC2 Q92769 1/20 0.36
MGLL Q99685 1/20 0.36
CFTR P13569 1/20 0.36

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
SCHEMBL18179253 0.90 PDK1 (0.47) PDK1PDK2PDK3PDK4F2RL1
SCHEMBL16614516 0.86 F2RL1 (0.56) PDK1PDK2PDK3PDK4F2RL1
SCHEMBL16614969 0.81 F2RL1 (0.55) PDK1PDK2PDK3PDK4F2RL1
SCHEMBL16614953 0.80 F2RL1 (0.53) PDK1PDK2PDK3PDK4F2RL1
SCHEMBL16614963 0.78 F2RL1 (0.53) PDK1PDK2PDK3PDK4F2RL1
SCHEMBL16614524 0.76 F2RL1 (0.60) PDK1PDK2PDK3PDK4F2RL1
SCHEMBL16614568 0.75 F2RL1 (0.55) PDK1PDK2F2RL1SMYD3GHSR
SCHEMBL16614613 0.75 F2RL1 (0.65) F2RL1SMOGHSRMGLL
SCHEMBL16614501 0.74 F2RL1 (0.55) F2RL1TRPC3TRPC7
SCHEMBL16598656 0.73 F2RL1 (0.61) PDK1PDK2F2RL1RBP4GHSR

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-20190119282-A1 IMIDAZOPYRIDAZINES USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED 2019-04-25 US disclosed
US-10030024-B2 Imidazopyridazines useful as inhibitors of the PAR-2 signaling pathway VERTEX PHARMACEUTICALS INCORPORATED (US) 2018-07-24 US disclosed
US-20160311825-A1 IMIDAZOPYRIDAZINES USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS (CANADA) INCORPORATED (CA) 2016-10-27 US disclosed
WO-2015048245-A1 IMIDAZOPYRIDAZINES USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-04-02 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 (3 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-20190119282-A1 IMIDAZOPYRIDAZINES USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY F2RL1, F2R, F2RL3 PDK1 526/4885PDK2 864/4885PDK3 1487/4885
US-20160311825-A1 IMIDAZOPYRIDAZINES USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY F2RL1, F2R, F2RL3 PDK1 526/4885PDK2 864/4885PDK3 1487/4885
US-10030024-B2 Imidazopyridazines useful as inhibitors of the PAR-2 signaling pathway F2RL1, F2R, F2RL3 PDK1 526/4885PDK2 864/4885PDK3 1487/4885

“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.