SCHEMBL20000057

SCHEMBL20000057

COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cc2)nc(-c2nccc(-c3nnn[nH]3)n2)nc1OCCO

nearest known ligand 0.64

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
EDNRA P25101 19/20 0.64
EDNRB P24530 6/20 0.62
ABCC3 O15438 1/20 0.61
ABCC4 O15439 1/20 0.61
NR1I2 O75469 1/20 0.61
ABCB11 O95342 1/20 0.61
DHPS P49366 1/20 0.61
NR1H3 Q13133 1/20 0.61
NR1I3 Q14994 1/20 0.61

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
SCHEMBL795081 0.91 EDNRA (0.67) EDNRAEDNRBABCC3ABCC4NR1I2
SCHEMBL14201214 0.90 EDNRA (0.76) EDNRAEDNRBABCC3ABCC4NR1I2
SCHEMBL1258816 0.87 EDNRA (0.84) EDNRAEDNRBABCC3ABCC4NR1I2
Tezosentan SCHEMBL6963555 0.85 EDNRA (0.79) EDNRAEDNRB
Tezosentan SCHEMBL4524 0.85 EDNRA (0.80) EDNRAEDNRB
Tezosentan SCHEMBL29409604 0.85 EDNRA (0.80) EDNRAEDNRB
SCHEMBL6969968 0.84 EDNRA (0.67) EDNRAEDNRBABCC3ABCC4NR1I2
SCHEMBL6959738 0.84 EDNRA (0.67) EDNRAEDNRBABCC3ABCC4NR1I2
SCHEMBL6962526 0.84 EDNRA (0.61) EDNRAEDNRBABCC3ABCC4NR1I2
Tezosentan SCHEMBL387772 0.84 EDNRA (0.79) EDNRAEDNRB

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
US-10828368-B2 Therapeutic treatments using centhaquin MIDWESTERN UNIVERSITY (US) 2020-11-10 US disclosed
US-20180085461-A1 Novel Therapeutic Treatments Using Centhaquin MIDWESTERN UNIVERISTY 2018-03-29 US disclosed
US-20180085461-A1 Novel Therapeutic Treatments Using Centhaquin MIDWESTERN UNIVERISTY 2018-03-29 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-10828368-B2 Therapeutic treatments using centhaquin ADRA2A, ADRB3, HSPH1 EDNRA 429/4885EDNRB 502/4885ABCC3 1458/4885
US-20180085461-A1 Novel Therapeutic Treatments Using Centhaquin ADRB3, ADRA2A, ADRB2 EDNRA 141/4885EDNRB 148/4885ABCC3 1702/4885

“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.