SCHEMBL12001554

SCHEMBL12001554

C[C@@H]1CN(C(=O)c2nn(-c3ccnc(N)n3)c3cc(C(C)(O)c4ncccn4)ccc23)CCO1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PIK3CD O00329 1/20 0.36
▸ PIK3R2 O00459 1/20 0.36
▸ PIK3CA P42336 1/20 0.36
▸ PIK3CB P42338 1/20 0.36
▸ PIK3CG P48736 1/20 0.36
▸ PIK3R5 Q8WYR1 1/20 0.36
▸ PIK3R3 Q92569 1/20 0.36
▸ TTBK1 Q5TCY1 9/20 0.33
▸ ROCK1 Q13464 1/20 0.32
▸ PDK2 Q15119 1/20 0.32
▸ PDE4D Q08499 1/20 0.32
▸ FFAR4 Q5NUL3 1/20 0.32
▸ MAP3K14 Q99558 2/20 0.31
▸ TTBK2 Q6IQ55 1/20 0.31
▸ PAK4 O96013 1/20 0.31
▸ PIKFYVE Q9Y2I7 1/20 0.31
▸ GRIN2B Q13224 1/20 0.31
▸ GLRA1 P23415 1/20 0.31
▸ NTRK1 P04629 2/20 0.30
▸ ALK Q9UM73 2/20 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
SCHEMBL12001555 0.91 METAP2 (0.35) TTBK1PDK2PDE4DFFAR4MAP3K14
SCHEMBL12001804 0.91 METAP2 (0.35) TTBK1PDK2PDE4DFFAR4MAP3K14
SCHEMBL12001560 0.90 TTBK1 (0.38) PIK3CDPIK3R2PIK3CAPIK3CBPIK3CG
SCHEMBL12001653 0.90 TTBK1 (0.38) PIK3CDPIK3R2PIK3CAPIK3CBPIK3CG
SCHEMBL12001704 0.90 TTBK1 (0.38) PIK3CDPIK3R2PIK3CAPIK3CBPIK3CG
SCHEMBL12525048 0.88 TTBK1 (0.35) TTBK1ROCK1PDK2PDE4DFFAR4
SCHEMBL12001492 0.88 TTBK1 (0.35) TTBK1ROCK1PDK2PDE4DFFAR4
SCHEMBL12001547 0.87 TTBK1 (0.35) TTBK1ROCK1PDK2PDE4DFFAR4
SCHEMBL12001491 0.87 TTBK1 (0.34) TTBK1
SCHEMBL12001643 0.86 HRH4 (0.38) TTBK1ROCK1MAP3K14PAK4PIKFYVE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 PIK3CD 3675/4885PIK3R2 2086/4885PIK3CA 2818/4885

“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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