SCHEMBL4090961

SCHEMBL4090961

COc1c(N)cc(C(C)(C)C)cc1CN(C(=O)OC(C)(C)C)C1CC1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 3/20 0.35
CETP P11597 1/20 0.34
REN P00797 1/20 0.33
NR1H4 Q96RI1 1/20 0.33
HDAC8 Q9BY41 2/20 0.33
HDAC6 Q9UBN7 2/20 0.33
HDAC3 O15379 1/20 0.33
CYP2D6 P10635 3/20 0.32
CYP2C19 P33261 3/20 0.32
CYP1A2 P05177 2/20 0.32
CYP2C9 P11712 1/20 0.32
TSHR P16473 1/20 0.32
HSD17B10 Q99714 1/20 0.32
HSD11B1 P28845 1/20 0.32
HTR2A P28223 4/20 0.32
SLC6A2 P23975 2/20 0.31
SLC6A4 P31645 2/20 0.31
SLC6A3 Q01959 2/20 0.31
TP53 P04637 1/20 0.31
MAPK14 Q16539 1/20 0.30

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
SCHEMBL2671605 0.87 HDAC3 (0.37) PTGDR2HDAC8HDAC6HDAC3CYP2D6
SCHEMBL4218750 0.84 NR1H4 (0.32) PTGDR2CETPRENNR1H4HSD11B1
SCHEMBL15851041 0.83 TDP1 (0.34) PTGDR2CETPRENNR1H4HDAC8
SCHEMBL4536003 0.75 TSHR (0.43) PTGDR2RENNR1H4TSHRHSD11B1
SCHEMBL7429986 0.74 ALOX15 (0.42) RENHDAC8HDAC6HDAC3HSD11B1
SCHEMBL7425320 0.74 KDM4E (0.38) RENHDAC8HDAC6HDAC3CYP2D6
SCHEMBL1935976 0.72 CYP2C19 (0.53) CYP2D6CYP2C19CYP1A2CYP2C9TSHR
SCHEMBL4526670 0.72 REN (0.43) RENHSD11B1HTR2ASLC6A2SLC6A4
SCHEMBL1099516 0.71 CETP (0.39) CETPNR1H4HDAC8HDAC6HSD11B1
SCHEMBL4528051 0.71 SLC6A4 (0.43) RENNR1H4CYP2D6HTR2ASLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8946438-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-03 US disclosed
US-8946438-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-03 US disclosed
US-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-03 US disclosed
US-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-03 US disclosed
US-8735579-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-27 US disclosed
US-8735579-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-27 US disclosed
EP-2331506-B1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INT (DE) 2013-07-03 EP disclosed
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-03 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-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 PTGDR2 960/4885CETP 2181/4885REN 1106/4885
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 PTGDR2 960/4885CETP 2181/4885REN 1106/4885

“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.