SCHEMBL16614834

SCHEMBL16614834

COC(=O)[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(Br)cc5)cc(C(C)(C)C)c4n3)C(C)(C)C2)CC1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2RL1 P55085 7/20 0.62
ALDH1A1 P00352 2/20 0.34
HTT P42858 2/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
TDP1 Q9NUW8 1/20 0.32
CFTR P13569 1/20 0.32
ACACB O00763 3/20 0.32
ACACA Q13085 3/20 0.32
WNT1 P04628 1/20 0.32
GSK3B P49841 1/20 0.32
DYRK1A Q13627 1/20 0.32
SLC2A1 P11166 2/20 0.31
TBK1 Q9UHD2 1/20 0.31
PIK3CD O00329 1/20 0.30
PIK3CA P42336 1/20 0.30
PIK3CB P42338 1/20 0.30
PIK3CG P48736 1/20 0.30
KDM4E B2RXH2 1/20 0.30
MEN1 O00255 1/20 0.30
HPGD P15428 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
SCHEMBL16615166 0.93 F2RL1 (0.72) F2RL1ALDH1A1SMN1; SMN2TDP1ACACB
SCHEMBL16615123 0.93 F2RL1 (0.72) F2RL1ALDH1A1SMN1; SMN2TDP1ACACB
SCHEMBL16614652 0.87 F2RL1 (0.72) F2RL1ALDH1A1CFTRACACBACACA
SCHEMBL16614674 0.85 F2RL1 (0.74) F2RL1ALDH1A1ACACBACACA
SCHEMBL16614690 0.85 F2RL1 (0.63) F2RL1ALDH1A1HTTSMN1; SMN2ACACB
SCHEMBL16614676 0.85 F2RL1 (0.63) F2RL1ALDH1A1HTTSMN1; SMN2ACACB
SCHEMBL16598496 0.85 F2RL1 (0.74) F2RL1ALDH1A1ACACBACACA
SCHEMBL16614677 0.85 F2RL1 (0.74) F2RL1ALDH1A1ACACBACACA
SCHEMBL20926890 0.84 F2RL1 (0.62) F2RL1ACACBACACA
SCHEMBL22734409 0.84 F2RL1 (0.72) F2RL1ALDH1A1SMN1; SMN2ACACBACACA

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-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 (2 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-20160311825-A1 IMIDAZOPYRIDAZINES USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY F2RL1, F2R, F2RL3 F2RL1 1/4885ALDH1A1 2459/4885HTT 3221/4885
US-10030024-B2 Imidazopyridazines useful as inhibitors of the PAR-2 signaling pathway F2RL1, F2R, F2RL3 F2RL1 1/4885ALDH1A1 2459/4885HTT 3221/4885

“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.