SCHEMBL795081

SCHEMBL795081

COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cc2)nc(-c2cc(-c3nnn[nH]3)ccn2)nc1OCCO

nearest known ligand 0.67

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
EDNRA P25101 20/20 0.67
EDNRB P24530 14/20 0.67
ABCC3 O15438 1/20 0.56
ABCC4 O15439 1/20 0.56
NR1I2 O75469 1/20 0.56
ABCB11 O95342 1/20 0.56
DHPS P49366 1/20 0.56
NR1H3 Q13133 1/20 0.56
NR1I3 Q14994 1/20 0.56

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
SCHEMBL13255014 0.91 EDNRA (0.70) EDNRAEDNRBABCC3ABCC4NR1I2
SCHEMBL20000057 0.91 EDNRA (0.64) EDNRAEDNRBABCC3ABCC4NR1I2
Tezosentan SCHEMBL6963555 0.88 EDNRA (0.79) EDNRAEDNRB
SCHEMBL6969968 0.88 EDNRA (0.67) EDNRAEDNRBABCC3ABCC4NR1I2
Tezosentan SCHEMBL29409604 0.87 EDNRA (0.80) EDNRAEDNRB
Tezosentan SCHEMBL4524 0.87 EDNRA (0.80) EDNRAEDNRB
SCHEMBL6962526 0.87 EDNRA (0.61) EDNRAEDNRBABCC3ABCC4NR1I2
SCHEMBL6959738 0.87 EDNRA (0.67) EDNRAEDNRBABCC3ABCC4NR1I2
SCHEMBL6962806 0.87 EDNRA (0.62) EDNRAEDNRBABCC3ABCC4NR1I2
Tezosentan SCHEMBL387772 0.87 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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2424530-B1 METHOD AND COMPOSITION FOR TREATING DIABETIC KETOACIDOSIS UNIV MIDWESTERN (US) 2015-12-16 EP disclosed
US-8980874-B2 Method and composition for treating diabetic ketoacidosis MIDWESTERN UNIVERSITY (US) 2015-03-17 US disclosed
US-8980874-B2 Method and composition for treating diabetic ketoacidosis MIDWESTERN UNIVERSITY (US) 2015-03-17 US disclosed
US-20130225531-A1 METHOD AND COMPOSITION FOR TREATING ALZHEIMER'S DISEASE AND DEMENTIAS OF VASCULAR ORIGIN THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2013-08-29 US disclosed
US-20130225531-A1 METHOD AND COMPOSITION FOR TREATING ALZHEIMER'S DISEASE AND DEMENTIAS OF VASCULAR ORIGIN THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2013-08-29 US disclosed
US-8410148-B2 Method and composition for potentiating an opiate analgesic THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2013-04-02 US disclosed
US-8410148-B2 Method and composition for potentiating an opiate analgesic THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2013-04-02 US disclosed
US-20120083447-A1 Novel Therapeutic Treatments Using Centhaquin MIDWESTERN UNIVERSITY (US) 2012-04-05 US disclosed
US-20120083447-A1 Novel Therapeutic Treatments Using Centhaquin MIDWESTERN UNIVERSITY (US) 2012-04-05 US disclosed
US-20120070513-A1 Method and Composition for Treating Diabetic Ketoacidosis GULATI ANIL (US) 2012-03-22 US disclosed
US-7973064-B2 Administering to a mammal therapeutically effective amount of opiate analgesic and endothelin antagonist for therapy and prophylaxis of pain THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2011-07-05 US disclosed
US-20100311665-A1 Method and Composition for Potentiating an Opiate Analgesic THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2010-12-09 US disclosed
US-20100311665-A1 Method and Composition for Potentiating an Opiate Analgesic THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2010-12-09 US disclosed
WO-2010127096-A2 NOVEL THERAPEUTIC TREATMENTS USING CENTHAQUIN MIDWESTERN UNIVERSITY (US) 2010-11-04 WO disclosed
US-20100173872-A1 Method and Composition for Treating Alzheimer's Disease and Dementias of Vascular Origin THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2010-07-08 US disclosed
US-20100173872-A1 Method and Composition for Treating Alzheimer's Disease and Dementias of Vascular Origin THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2010-07-08 US disclosed
US-20100113396-A1 Method and Composition for Potentiating an Opiate Analgesic THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2010-05-06 US disclosed
US-20100113396-A1 Method and Composition for Potentiating an Opiate Analgesic THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2010-05-06 US disclosed
US-20080207763-A1 Method and Composition for Potentiating the Antipyretic Action of a Nonopiod Analgesic UNIVERSITY OF ILLINOIS CHICAGO (US) 2008-08-28 US disclosed
US-20080207763-A1 Method and Composition for Potentiating the Antipyretic Action of a Nonopiod Analgesic UNIVERSITY OF ILLINOIS CHICAGO (US) 2008-08-28 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 (7 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-20120083447-A1 Novel Therapeutic Treatments Using Centhaquin ADRB3, ADRA2A, ADRB2 EDNRA 141/4885EDNRB 148/4885ABCC3 1702/4885
US-20120070513-A1 Method and Composition for Treating Diabetic Ketoacidosis EDNRB, EGLN3, BDKRB2 EDNRA 4/4885EDNRB 1/4885ABCC3 2893/4885
US-20100113396-A1 Method and Composition for Potentiating an Opiate Analgesic OPRK1, OPRL1, OPRM1 EDNRA 6/4885EDNRB 8/4885ABCC3 2300/4885
US-20080207763-A1 Method and Composition for Potentiating the Antipyretic Action of a Nonopiod Analgesic COX15, PTGER3, PTGER4 EDNRA 11/4885EDNRB 8/4885ABCC3 3922/4885
US-20100173872-A1 Method and Composition for Treating Alzheimer's Disease and Dementias of Vascular Origin PSEN1, PSEN2, CHAT EDNRA 11/4885EDNRB 7/4885ABCC3 1440/4885
US-20130225531-A1 METHOD AND COMPOSITION FOR TREATING ALZHEIMER'S DISEASE AND DEMENTIAS OF VASCULAR ORIGIN PSEN1, PSEN2, CHAT EDNRA 11/4885EDNRB 7/4885ABCC3 1440/4885
US-20100311665-A1 Method and Composition for Potentiating an Opiate Analgesic OPRK1, OPRL1, OPRM1 EDNRA 6/4885EDNRB 8/4885ABCC3 2300/4885

“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.