SCHEMBL12001616

SCHEMBL12001616

CC(O)(c1ccc2c(CN3CC(F)(F)C3)nn(-c3ccnc(N)n3)c2c1)c1ncccn1

nearest known ligand 0.39

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ TTBK1 Q5TCY1 11/20 0.39
▸ TTBK2 Q6IQ55 2/20 0.33
▸ MAP3K14 Q99558 2/20 0.33
▸ CDC7 O00311 1/20 0.33
▸ CDK2 P24941 1/20 0.33
▸ PAK4 O96013 1/20 0.33
▸ PIKFYVE Q9Y2I7 1/20 0.33

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
SCHEMBL12001730 0.89 TTBK1 (0.36) TTBK1TTBK2MAP3K14CDC7CDK2
SCHEMBL12001626 0.86 TTBK1 (0.39) TTBK1TTBK2MAP3K14CDC7CDK2
SCHEMBL12001527 0.86 TTBK1 (0.41) TTBK1TTBK2MAP3K14CDC7CDK2
SCHEMBL11970834 0.85 PAK4 (0.46) TTBK1TTBK2MAP3K14PAK4PIKFYVE
SCHEMBL12001621 0.85 TTBK1 (0.42) TTBK1TTBK2MAP3K14CDC7CDK2
SCHEMBL12001562 0.82 TTBK1 (0.35) TTBK1TTBK2MAP3K14CDC7CDK2
SCHEMBL11971069 0.80 MAP3K14 (0.43) TTBK1MAP3K14CDC7CDK2
SCHEMBL12001477 0.79 TTBK1 (0.41) TTBK1TTBK2MAP3K14CDC7CDK2
SCHEMBL12001702 0.77 TTBK1 (0.39) TTBK1TTBK2MAP3K14CDC7CDK2
SCHEMBL11970727 0.76 PAK4 (0.42) MAP3K14PAK4PIKFYVE

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
WO-2012123522-A1 6,5-HETEROCYCLIC PROPARGYLIC ALCOHOL COMPOUNDS AND USES THEREFOR F. HOFFMANN-LA ROCHE AG (CH) 2012-09-20 — — WO disclosed
US-20120214762-A1 6,5-HETEROCYCLIC PROPARGYLIC ALCOHOL COMPOUNDS AND USES THEREFOR GENENTECH, INC. (US) 2012-08-23 — — 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-20120214762-A1 6,5-HETEROCYCLIC PROPARGYLIC ALCOHOL COMPOUNDS AND USES THEREFOR NFKB1, NFRKB, NFKBIA TTBK1 915/4885TTBK2 1501/4885MAP3K14 519/4885

“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.

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