SCHEMBL12401752

SCHEMBL12401752

COc1c(C)cc(C(C)(C)C)cc1Cl

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.40
HTR1D P28221 2/20 0.35
ALDH1A1 P00352 4/20 0.34
TPMT P51580 1/20 0.34
KDM4E B2RXH2 1/20 0.34
GAA P10253 1/20 0.34
TAS1R3 Q7RTX0 2/20 0.34
TAS1R1 Q7RTX1 2/20 0.34
TAS1R2 Q8TE23 2/20 0.34
MAPT P10636 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
CYP2C19 P33261 1/20 0.33
GABRA1 P14867 1/20 0.33
GABRB2 P47870 1/20 0.33
HTR1B P28222 1/20 0.32
ACHE P22303 1/20 0.32
PTGS2 P35354 1/20 0.32
HSP90AA1 P07900 1/20 0.32
HSP90AB1 P08238 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
SCHEMBL7848211 0.84 POLB (0.48) POLBHTR1DALDH1A1MAPTSMN1; SMN2
SCHEMBL7833966 0.82 ALDH1A1 (0.45) ALDH1A1KDM4EGAAMAPTSMN1; SMN2
SCHEMBL13855826 0.82 PTGS2 (0.39) ALDH1A1KDM4EMAPTSMN1; SMN2CYP2C19
SCHEMBL1601132 0.80 GAA (0.38) POLBALDH1A1TPMTKDM4EGAA
SCHEMBL11259909 0.79 CA2 (0.43) POLBHTR1DALDH1A1TPMTKDM4E
SCHEMBL13688744 0.77 ALDH1A1 (0.42) POLBHTR1DALDH1A1CYP2C19GABRA1
SCHEMBL12024914 0.77 ACHE (0.48) POLBHTR1DALDH1A1MAPTSMN1; SMN2
SCHEMBL12774443 0.76 POLB (0.38) POLBHTR1DGABRA1GABRB2HTR1B
SCHEMBL13054838 0.76 MAPT (0.36) POLBALDH1A1KDM4EGAAMAPT
SCHEMBL10510118 0.76 MAPT (0.50) POLBALDH1A1KDM4EMAPTSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8575208-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-11-05 US disclosed
US-8440706-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-05-14 US disclosed
US-8372873-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-02-12 US disclosed
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-28 US disclosed
US-7985762-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-26 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
US-20100272681-A1 Inhibitors of Serine Proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-28 US disclosed
US-20070179167-A1 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED 2007-08-02 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 (4 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 POLB 3945/4885HTR1D 2720/4885ALDH1A1 1374/4885
US-20070179167-A1 Inhibitors of serine proteases PRSS1, PRSS3, PRSS2 POLB 3945/4885HTR1D 2720/4885ALDH1A1 1374/4885
US-20100272681-A1 Inhibitors of Serine Proteases SERPINB1, PRSS1, SPINT2 POLB 2644/4885HTR1D 4008/4885ALDH1A1 2219/4885
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES PRSS1, SPINT2, PRSS2 POLB 4161/4885HTR1D 2934/4885ALDH1A1 1255/4885

“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.