SCHEMBL16618038

SCHEMBL16618038

N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2oc(-c3ccc(F)cc3F)nc2-c2ccc(C(=O)N3CCOCC3)cc2)CC1

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSK P43235 13/20 0.61
CTSB P07858 4/20 0.42
CTSS P25774 3/20 0.42
KCNH2 Q12809 1/20 0.42
ACKR3 P25106 2/20 0.41
BMPR1B O00238 1/20 0.37
BMPR1A P36894 1/20 0.37
TGFBR1 P36897 1/20 0.37
ACVRL1 P37023 1/20 0.37
ACVR1 Q04771 1/20 0.37
PDE4B Q07343 1/20 0.36
CTSL P07711 1/20 0.36
LMNA P02545 1/20 0.36
NR3C1 P04150 1/20 0.35

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
SCHEMBL16617807 0.90 CTSK (0.56) CTSKCTSBCTSSKCNH2ACKR3
SCHEMBL16617587 0.85 CTSK (0.75) CTSKCTSBCTSSKCNH2ACKR3
SCHEMBL16617586 0.85 CTSK (0.84) CTSKCTSBCTSSKCNH2ACKR3
SCHEMBL16637711 0.84 CTSK (0.68) CTSKCTSBCTSSKCNH2ACKR3
SCHEMBL16617727 0.84 CTSK (0.68) CTSKCTSBCTSSKCNH2ACKR3
SCHEMBL16617578 0.84 CTSK (0.55) CTSKCTSBCTSSKCNH2CTSL
SCHEMBL16637621 0.84 CTSK (0.55) CTSKCTSBCTSSKCNH2CTSL
SCHEMBL16637762 0.84 CTSK (0.63) CTSKCTSBCTSSKCNH2ACKR3
SCHEMBL16617351 0.84 CTSK (0.63) CTSKCTSBCTSSKCNH2ACKR3
SCHEMBL16617728 0.84 CTSK (0.75) CTSKCTSBCTSSKCNH2ACKR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3055314-B1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2018-09-12 EP claimed
US-9458181-B2 Cathepsin cysteine protease inhibitors MERCK SHARP & DOHME CORP. (US) 2016-10-04 US claimed
US-20150099719-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2015-04-09 US claimed
US-9458181-B2 Cathepsin cysteine protease inhibitors MERCK SHARP & DOHME CORP. (US) 2016-10-04 US disclosed
US-9458181-B2 Cathepsin cysteine protease inhibitors MERCK SHARP & DOHME CORP. (US) 2016-10-04 US disclosed
US-9458181-B2 Cathepsin cysteine protease inhibitors MERCK SHARP & DOHME CORP. (US) 2016-10-04 US disclosed
WO-2015054089-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2015-04-16 WO disclosed
US-20150099719-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2015-04-09 US disclosed
US-20150099719-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2015-04-09 US disclosed
US-20150099719-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2015-04-09 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-20150099719-A1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS CTSB, CTSS, CTSZ CTSK 4/4885CTSB 1/4885CTSS 2/4885

“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.