SCHEMBL1935987

SCHEMBL1935987

COc1cc(C)cc(COC(C)=O)c1

nearest known ligand 0.46

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.46
TACR1 P25103 3/20 0.44
CYP3A4 P08684 5/20 0.41
HPGD P15428 1/20 0.41
TSPO P30536 1/20 0.40
PARP10 Q53GL7 1/20 0.40
POLB P06746 3/20 0.39
CYP1A2 P05177 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
HTT P42858 1/20 0.38
BACE1 P56817 1/20 0.38
GAA P10253 1/20 0.38
USP2 O75604 1/20 0.38
MAPK1 P28482 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
KMT2A Q03164 1/20 0.38
IDH1 O75874 1/20 0.38

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
SCHEMBL3398453 0.89 ALDH1A1 (0.52) ALDH1A1CYP3A4HPGDPOLBUSP2
SCHEMBL3911151 0.86 LMNA (0.47) ALDH1A1TACR1CYP3A4PARP10SMN1; SMN2
SCHEMBL9686081 0.85 ALDH1A1 (0.55) ALDH1A1TACR1CYP3A4PARP10IDH1
SCHEMBL5971176 0.85 ALDH1A1 (0.55) ALDH1A1TACR1CYP3A4PARP10IDH1
SCHEMBL14832307 0.81 ALDH1A1 (0.44) ALDH1A1CYP3A4HPGDPOLBUSP2
SCHEMBL15478104 0.79 CYP3A4 (0.42) TACR1CYP3A4TSPOPOLBCYP1A2
SCHEMBL14445678 0.79 TNKS2 (0.50)
SCHEMBL10204849 0.77 TACR1 (0.51) ALDH1A1TACR1CYP3A4
SCHEMBL12014019 0.77 ALDH1A1 (0.47) ALDH1A1TACR1CYP3A4PARP10HTT
SCHEMBL27731645 0.77 ALDH1A1 (0.47) ALDH1A1TACR1CYP3A4PARP10HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
EP-2331518-A1 NEW BRADYKININ B1 ANTAGONISTS Evotec AG (DE) 2011-06-15 EP disclosed
WO-2010020556-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC NEUROSCIENCES GMBH (DE) 2010-02-25 WO disclosed
WO-2010020556-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC NEUROSCIENCES GMBH (DE) 2010-02-25 WO 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-20140073627-A1 BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 ALDH1A1 3283/4885TACR1 177/4885CYP3A4 1612/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 ALDH1A1 3363/4885TACR1 178/4885CYP3A4 1484/4885

“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.