SCHEMBL5889174

SCHEMBL5889174

Nc1cc(N2CCN(C3CCS(O)(O)C3)CC2)ncn1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ HRH4 Q9H3N8 3/20 0.40
▸ RIPK1 Q13546 2/20 0.37
▸ LRRK2 Q5S007 5/20 0.36
▸ BTK Q06187 2/20 0.36
▸ MAP4K4 O95819 1/20 0.35
▸ AKT1 P31749 1/20 0.35
▸ P4HTM Q9NXG6 1/20 0.34
▸ RPS6KB1 P23443 1/20 0.32
▸ HRH3 Q9Y5N1 2/20 0.32
▸ HRH1 P35367 1/20 0.32
▸ ROCK2 O75116 1/20 0.32
▸ LIMK1 P53667 1/20 0.32
▸ LIMK2 P53671 1/20 0.32

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
SCHEMBL5889170 0.85 LRRK2 (0.48) HRH4RIPK1LRRK2BTKMAP4K4
SCHEMBL2075565 0.82 HRH4 (0.52) HRH4RIPK1LRRK2BTKMAP4K4
SCHEMBL2076114 0.81 HRH4 (0.54) HRH4LRRK2BTKMAP4K4AKT1
SCHEMBL6797904 0.77 AKT1 (0.42) HRH4RIPK1BTKAKT1RPS6KB1
SCHEMBL20241721 0.75 PIK3CA (0.42) HRH4RIPK1LRRK2AKT1P4HTM
SCHEMBL5889117 0.74 KDR (0.66) —
SCHEMBL23024919 0.71 RIPK1 (0.46) RIPK1LRRK2BTKAKT1RPS6KB1
SCHEMBL807737 0.71 HRH4 (0.59) HRH4MAP4K4HRH3
SCHEMBL16371439 0.70 IRAK4 (0.36) HRH3
SCHEMBL5889046 0.70 CHEK1 (0.52) HRH4RIPK1AKT1RPS6KB1HRH3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7115597-B2 Tyrosine kinase inhibitors MERCK & CO., INC. (US) 2006-10-03 — — US disclosed
US-20040063720-A1 Tyrosine kinase inhibitors MERCK & CO., INC. 2004-04-01 — — US disclosed
US-20020137755-A1 Tyrosine kinase inhibitors BILODEAU MARK T (US) 2002-09-26 — — 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 (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-20020137755-A1 Tyrosine kinase inhibitors ERBB2, TYRO3, TIE1 HRH4 4015/4885RIPK1 231/4885LRRK2 185/4885
US-20040063720-A1 Tyrosine kinase inhibitors ERBB2, TYRO3, TIE1 HRH4 4015/4885RIPK1 231/4885LRRK2 185/4885

“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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