SCHEMBL14815203

SCHEMBL14815203

FC(F)(F)c1ccc(N[C@H]2C[C@H]3CNCCN3C2)nc1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CCR6 P51684 6/20 0.41
▸ DPP4 P27487 2/20 0.40
▸ DPP8 Q6V1X1 1/20 0.40
▸ DPP7 Q9UHL4 1/20 0.40
▸ CYP3A4 P08684 2/20 0.39
▸ CYP2D6 P10635 2/20 0.39
▸ CYP2C9 P11712 2/20 0.39
▸ HSD11B1 P28845 2/20 0.39
▸ CCNK O75909 1/20 0.39
▸ CCNA2 P20248 1/20 0.39
▸ CDK2 P24941 1/20 0.39
▸ CDK12 Q9NYV4 1/20 0.39

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
SCHEMBL14814958 0.80 CCR6 (0.46) CCR6DPP4DPP8DPP7CYP3A4
SCHEMBL14815192 0.77 CYP3A4 (0.38) CYP3A4CYP2D6CYP2C9HSD11B1
SCHEMBL14815158 0.77 DPP4 (0.45) CCR6DPP4CYP3A4CYP2D6CYP2C9
SCHEMBL1033312 0.76 MAPK1 (0.53) CCR6
SCHEMBL6573805 0.76 MAPK1 (0.53) CCR6
SCHEMBL1033310 0.76 MAPK1 (0.53) CCR6
SCHEMBL17741141 0.76 CCR6 (0.48) CCR6
SCHEMBL14815106 0.75 CYP3A4 (0.42) CCR6DPP4CYP3A4CYP2D6CYP2C9
Hydrochloric Acid SCHEMBL17729593 0.75 CCR6 (0.47) CCR6
SCHEMBL14814707 0.75 DPP4 (0.43) CCR6DPP4CYP3A4CYP2D6CYP2C9

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8669255-B2 Substituted octahydropyrrolo[1,2-a]pyrazines as calcium channel blockers ABBVIE INC. (US) 2014-03-11 — — US disclosed
US-20130085142-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS ABBVIE INC. (US) 2013-04-04 — — US 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-20130085142-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS CACNA1C, CACNA1E, CACNA1D CCR6 3966/4885DPP4 578/4885DPP8 1688/4885

“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.

Send feedback