SCHEMBL12401941

SCHEMBL12401941

C=C1CC[C@H](C(=O)OC(C)(C)C)C1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 1/20 0.42
MAPK1 P28482 1/20 0.36
HPGD P15428 1/20 0.35
RECQL P46063 1/20 0.33
PTPN2 P17706 1/20 0.33
PTPN1 P18031 1/20 0.33
PTPN6 P29350 1/20 0.33
KMT2A Q03164 3/20 0.32
ALDH1A1 P00352 2/20 0.32
MEN1 O00255 1/20 0.32
TSHR P16473 1/20 0.32
BTK Q06187 1/20 0.32
CHRM2 P08172 1/20 0.32
CHRM1 P11229 1/20 0.32
CHRM3 P20309 1/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
GPR119 Q8TDV5 1/20 0.31
DDB1 Q16531 1/20 0.31
CRBN Q96SW2 1/20 0.31

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
SCHEMBL9954696 1.00 HRH3 (0.42) HRH3MAPK1HPGDRECQLPTPN2
SCHEMBL20743818 0.91 HRH3 (0.43) HRH3MAPK1HPGDRECQLPTPN2
SCHEMBL15167444 0.84 MAPK1 (0.40) HRH3MAPK1HPGDRECQLPTPN2
SCHEMBL17756080 0.81 BRD4 (0.42) KMT2AALDH1A1MEN1KDM4EMAPT
SCHEMBL4463171 0.81 BRD4 (0.42) KMT2AALDH1A1MEN1KDM4EMAPT
SCHEMBL15445855 0.81 BRD4 (0.42) KMT2AALDH1A1MEN1KDM4EMAPT
SCHEMBL1139839 0.79 MAPK1 (0.40) HRH3MAPK1HPGDKMT2AALDH1A1
SCHEMBL10058228 0.79 MAPK1 (0.40) HRH3MAPK1HPGDKMT2AALDH1A1
SCHEMBL28680902 0.79 THRB (0.34) HRH3MAPK1HPGDBTKDDB1
SCHEMBL17106233 0.78 HRH3 (0.39) HRH3MAPK1HPGDRECQLPTPN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8440706-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-05-14 US disclosed
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-28 US disclosed
US-20110165120-A1 INHIBITORS OF SERINE PROTEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-07 US disclosed
US-7964624-B1 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-21 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-20110165120-A1 INHIBITORS OF SERINE PROTEASES PRSS1, PRSS3, PRSS2 HRH3 3592/4885MAPK1 971/4885HPGD 1806/4885
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES PRSS1, SPINT2, PRSS2 HRH3 3487/4885MAPK1 1199/4885HPGD 1824/4885

“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.