SCHEMBL795817

SCHEMBL795817

CCCc1nc(SC2CCC(CC(=O)O)CC2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
EDNRA P25101 1/20 1.00
AGTR1 P30556 2/20 0.40
AGTR2 P50052 2/20 0.40
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 1/20 0.39
HPGD P15428 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39

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
SCHEMBL12994134 0.94 EDNRA (0.88) EDNRAAGTR1AGTR2KDM4EALDH1A1
SCHEMBL3835410 0.91 EDNRA (0.84) EDNRAAGTR1AGTR2KDM4EALDH1A1
SCHEMBL14097334 0.91 EDNRA (0.83) EDNRAAGTR1AGTR2KDM4EALDH1A1
SCHEMBL3834405 0.90 EDNRA (0.81) EDNRAAGTR1AGTR2KDM4EALDH1A1
SCHEMBL3839183 0.88 EDNRA (0.78) EDNRAAGTR1AGTR2KDM4EALDH1A1
SCHEMBL8043916 0.86 EDNRA (0.75) EDNRAKDM4EALDH1A1HPGDSMN1; SMN2
SCHEMBL3835683 0.85 EDNRA (0.74) EDNRAAGTR1AGTR2KDM4EALDH1A1
SCHEMBL8044320 0.85 EDNRA (0.74) EDNRAAGTR1AGTR2KDM4EALDH1A1
SCHEMBL7497895 0.85 EDNRA (0.73) EDNRAAGTR1AGTR2KDM4EALDH1A1
SCHEMBL3835069 0.84 EDNRA (0.72) EDNRAKDM4EALDH1A1HPGDSMN1; 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 34 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0861247-B1 NOVEL IMIDAZOLE N-BENZYLDIOXOL DERIVATIVES, METHOD FOR PREPARING SAME, RESULTING INTERMEDIATES, PHARMACEUTICAL COMPOSITIONS AND USE OF SAID DERIVATIVES AS ENDOTHELIN ANTAGONISTS AVENTIS PHARMA SA (FR) 2009-10-07 EP claimed
US-6143774-A DRUGS AS HYPOTENSIVE AGENTS HOECHST MARION ROUSSEL (FR) 2000-11-07 US claimed
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
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-20100184725-A1 Method and Composition for Treating Alzheimer's Disease and Dementias of Vascular Origin THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2010-07-22 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-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-7351692-B2 Method and composition for potentiating the antipyretic action of a nonopioid analgesic THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2008-04-01 US disclosed
US-7351692-B2 Method and composition for potentiating the antipyretic action of a nonopioid analgesic THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2008-04-01 US disclosed
US-6143774-A DRUGS AS HYPOTENSIVE AGENTS HOECHST MARION ROUSSEL (FR) 2000-11-07 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-10828368-B2 Therapeutic treatments using centhaquin ADRA2A, ADRB3, HSPH1 EDNRA 429/4885AGTR1 207/4885AGTR2 150/4885
US-20100184725-A1 Method and Composition for Treating Alzheimer's Disease and Dementias of Vascular Origin PSEN1, PSEN2, CHAT EDNRA 11/4885AGTR1 235/4885AGTR2 218/4885
US-20100113396-A1 Method and Composition for Potentiating an Opiate Analgesic OPRK1, OPRL1, OPRM1 EDNRA 6/4885AGTR1 535/4885AGTR2 501/4885
US-20080207763-A1 Method and Composition for Potentiating the Antipyretic Action of a Nonopiod Analgesic COX15, PTGER3, PTGER4 EDNRA 11/4885AGTR1 286/4885AGTR2 294/4885
US-20100173872-A1 Method and Composition for Treating Alzheimer's Disease and Dementias of Vascular Origin PSEN1, PSEN2, CHAT EDNRA 11/4885AGTR1 235/4885AGTR2 218/4885
US-20130225531-A1 METHOD AND COMPOSITION FOR TREATING ALZHEIMER'S DISEASE AND DEMENTIAS OF VASCULAR ORIGIN PSEN1, PSEN2, CHAT EDNRA 11/4885AGTR1 235/4885AGTR2 218/4885
US-20180085461-A1 Novel Therapeutic Treatments Using Centhaquin ADRB3, ADRA2A, ADRB2 EDNRA 141/4885AGTR1 61/4885AGTR2 48/4885

“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.