SCHEMBL16617323

SCHEMBL16617323

COC(=O)[C@@H]1CCCC[C@H]1c1oc(-c2ccc(F)c(F)c2)nc1-c1ccc(Br)cc1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ACKR3 P25106 2/20 0.46
SLC6A2 P23975 2/20 0.40
SLC6A4 P31645 1/20 0.40
CTSK P43235 1/20 0.40
HDAC6 Q9UBN7 1/20 0.37
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
TP53 P04637 2/20 0.33
NPC1 O15118 1/20 0.33
RAB9A P51151 1/20 0.33
CNR1 P21554 1/20 0.33
MAPT P10636 1/20 0.33
ALDH1A1 P00352 1/20 0.33
MAPK1 P28482 1/20 0.33
ALOX5AP P20292 1/20 0.33
GSK3B P49841 1/20 0.33
MAPK14 Q16539 1/20 0.33
ESR1 P03372 1/20 0.32
ESR2 Q92731 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
SCHEMBL16617324 1.00 ACKR3 (0.46) ACKR3SLC6A2SLC6A4CTSKHDAC6
SCHEMBL16617295 0.90 CTSK (0.48) ACKR3SLC6A2SLC6A4CTSKTP53
SCHEMBL16638066 0.90 CTSK (0.48) ACKR3SLC6A2SLC6A4CTSKTP53
SCHEMBL16617294 0.90 CTSK (0.48) ACKR3SLC6A2SLC6A4CTSKTP53
SCHEMBL16638025 0.88 CTSK (0.40) ACKR3CTSKHDAC6CNR1ALOX5AP
SCHEMBL16617824 0.88 CTSK (0.40) ACKR3CTSKHDAC6CNR1ALOX5AP
SCHEMBL16618010 0.88 CTSK (0.40) ACKR3CTSKHDAC6CNR1ALOX5AP
SCHEMBL16618005 0.88 SLC6A2 (0.43) ACKR3SLC6A2SLC6A4CTSKTP53
SCHEMBL16638002 0.88 SLC6A2 (0.43) ACKR3SLC6A2SLC6A4CTSKTP53
SCHEMBL16617813 0.82 SLC6A2 (0.39) ACKR3SLC6A2SLC6A4CTSKRAB9A

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
EP-3055314-B1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2018-09-12 EP disclosed
US-9458181-B2 Cathepsin cysteine protease inhibitors MERCK SHARP & DOHME CORP. (US) 2016-10-04 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 ACKR3 1803/4885SLC6A2 4308/4885SLC6A4 4386/4885

“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.