SCHEMBL16614516

SCHEMBL16614516

C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1ccccc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2RL1 P55085 6/20 0.56
PDK1 Q15118 1/20 0.49
PDK2 Q15119 1/20 0.49
PDK3 Q15120 1/20 0.49
PDK4 Q16654 1/20 0.49
TRPC3 Q13507 1/20 0.43
TRPC7 Q9HCX4 1/20 0.43
SMYD3 Q9H7B4 1/20 0.42
SPR P35270 1/20 0.41
GHSR Q92847 2/20 0.37
CXCR3 P49682 1/20 0.37
HDAC1 Q13547 3/20 0.37
HDAC2 Q92769 2/20 0.37
ALDH1A1 P00352 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
MGLL Q99685 1/20 0.36
HDAC3 O15379 1/20 0.36
CYP2C9 P11712 1/20 0.36
SLC6A4 P31645 1/20 0.36
SLC6A3 Q01959 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
SCHEMBL16614953 0.93 F2RL1 (0.53) F2RL1PDK1PDK2PDK3PDK4
SCHEMBL16614963 0.91 F2RL1 (0.53) F2RL1PDK1PDK2PDK3PDK4
SCHEMBL16614969 0.90 F2RL1 (0.55) F2RL1PDK1PDK2PDK3PDK4
SCHEMBL16614524 0.90 F2RL1 (0.60) F2RL1PDK1PDK2PDK3PDK4
SCHEMBL16614613 0.89 F2RL1 (0.65) F2RL1GHSRMGLL
SCHEMBL16614568 0.89 F2RL1 (0.55) F2RL1PDK1PDK2SMYD3GHSR
SCHEMBL16614501 0.88 F2RL1 (0.55) F2RL1TRPC3TRPC7ALDH1A1L3MBTL1
SCHEMBL16615026 0.87 F2RL1 (0.60) F2RL1PDK1PDK2SPRGHSR
SCHEMBL16614587 0.87 F2RL1 (0.58) F2RL1GHSR
SCHEMBL16598656 0.87 F2RL1 (0.61) F2RL1PDK1PDK2GHSRALDH1A1

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 6 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-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
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 F2RL1 1/4885PDK1 526/4885PDK2 864/4885
US-20160311825-A1 IMIDAZOPYRIDAZINES USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY F2RL1, F2R, F2RL3 F2RL1 1/4885PDK1 526/4885PDK2 864/4885
US-10030024-B2 Imidazopyridazines useful as inhibitors of the PAR-2 signaling pathway F2RL1, F2R, F2RL3 F2RL1 1/4885PDK1 526/4885PDK2 864/4885

“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.