Sugi Predict

Sugi Predict / Compounds / SCHEMBL3682844

SCHEMBL3682844

SCHEMBL3682844

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ENPP1 P22413 1/20 1.00
▸ P2RX3 P56373 7/20 0.83
▸ P2RX4 Q99571 6/20 0.83
▸ P2RX2 Q9UBL9 5/20 0.83
▸ P2RX1 P51575 4/20 0.79
▸ P2RX7 Q99572 3/20 0.79
▸ P2RY11 Q96G91 2/20 0.79
▸ P2RX6 O15547 1/20 0.79
▸ P2RX5 Q93086 1/20 0.79
▸ RNASEL Q05823 1/20 0.64
▸ P2RY1 P47900 3/20 0.64
▸ P2RY2 P41231 2/20 0.64
▸ SRC P12931 1/20 0.64
▸ ALDH1A1 P00352 1/20 0.64
▸ SMN1; SMN2 Q16637 1/20 0.64
▸ NADK O95544 1/20 0.61
▸ MACROD2 A1Z1Q3 1/20 0.60
▸ SIRT6 Q8N6T7 1/20 0.60
▸ MACROD1 Q9BQ69 1/20 0.60

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
SCHEMBL19255493 1.00 ENPP1 (1.00) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL29381827 1.00 ENPP1 (1.00) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL1441797 1.00 ENPP1 (1.00) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL19248226 1.00 ENPP1 (1.00) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL29810828 0.99 ENPP1 (0.99) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL5848925 0.97 ENPP1 (0.94) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL29524069 0.96 ENPP1 (0.92) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL5613282 0.94 P2RX3 (0.89) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL30181339 0.94 P2RX3 (0.89) ENPP1P2RX3P2RX4P2RX2P2RX1
SCHEMBL4563043 0.94 P2RX3 (0.89) ENPP1P2RX3P2RX4P2RX2P2RX1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2007020018-A1 USE OF PURINERGIC AND PYRIMIDINERGIC RECEPTOR AGONISTS FOR DENDRITIC CELLS BASED IMMUNOTHERAPIES UNIVERSITE LIBRE DE BRUXELLES (BE) 2007-02-22 — — WO claimed
US-20150025123-A1 P2X7, Inhibition Of Epithelial Cancers And Papillomas UNIVERSITY HOSPITALS CLEVELAND MEDICAL CENTER 2015-01-22 — — US disclosed
US-8841256-B2 P2X7: inhibition of epithelial cancers and papillomas UNIVERSITY HOSPITALS OF CLEVELAND (US) 2014-09-23 — — US disclosed
US-20140037576-A1 P2X7: Inhibition Of Epithelial Cancers and Papillomas UNIVERSITY HOSPITALS OF CLEVELAND 2014-02-06 — — US disclosed
US-8314068-B2 P2X7 inhibition of epithelial cancers and papillomas UNIVERSITY HOSPITALS OF CLEVELAND (US) 2012-11-20 — — US disclosed
EP-2060557-B1 Intermediate compounds useful to prepare dolasetron INKE SA (ES) 2012-06-06 — — EP disclosed
US-7858821-B2 Intermediate compounds useful to prepare dolasetron INKE, S.A. (ES) 2010-12-28 — — US disclosed
US-20100130418-A1 P2X7 Inhibition Of Epithelial Cancers And Papillomas UNIVERSITY HOSPITALS OF CLEVELAND 2010-05-27 — — US disclosed
EP-2060557-A1 Intermediate compounds useful to prepare dolasetron INKE, S.A. (ES) 2009-05-20 — — EP disclosed
US-20090124807-A1 INTERMEDIATE COMPOUNDS USEFUL TO PREPARE DOLASETRON INKE, S.A. 2009-05-14 — — US disclosed
WO-2008031842-A1 INHIBITORS OF GPR87 FOR CANCER THERAPY BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-03-20 — — WO disclosed
EP-1900377-A1 Inhibitors of GPR87 for cancer therapy Boehringer Ingelheim International GmbH (DE) 2008-03-19 — — EP disclosed
US-7297700-B2 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof RENOVIS, INC. (US) 2007-11-20 — — US disclosed
WO-2007020018-A1 USE OF PURINERGIC AND PYRIMIDINERGIC RECEPTOR AGONISTS FOR DENDRITIC CELLS BASED IMMUNOTHERAPIES UNIVERSITE LIBRE DE BRUXELLES (BE) 2007-02-22 — — WO disclosed
US-20060217448-A1 e.g. 4-benzyl-N-[2-(2-chlorophenyl)ethyl]-4,7,9-triazabicyclo[4.4.0]deca-7,9,11-triene-10-carboxamide; antiinflammatory and analgesic agent; rheumatoid arthritis, osteoarthritis, Parkinson's disease, uveitis, asthma, cardiovascular conditions, myocardial infarction RENOVIS, INC. 2006-09-28 — — US disclosed
US-20060084626-A1 Pharmaceutical compositions comprising an adenosine receptor agonist or antagonist CAN-FITE BIOPHARMA LTD. (IL) 2006-04-20 — — US disclosed
WO-2003028712-A2 PURINERGIC AND PYRIMIDINERGIC RECEPTOR AGONISTS FOR THE TREATMENT OF ACTIVATED CD4+ T LYMPHOCYTE-MEDIATED IMMUNE DISEASES UNIVERSITE LIBRE DE BRUXELLES (BE) 2003-04-10 — — 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 (3 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-20060217448-A1 e.g. 4-benzyl-N-[2-(2-chlorophenyl)ethyl]-4,7,9-triazabicyclo[4.4.0]deca-7,9,11-triene-10-carboxamide; antiinflammatory and analgesic agent; rheumatoid arthritis, osteoarthritis, Parkinson's disease, uveitis, asthma, cardiovascular conditions, myocardial infarction PARK7, UACA, PTGER4 ENPP1 2289/4885P2RX3 2537/4885P2RX4 2093/4885
US-20090124807-A1 INTERMEDIATE COMPOUNDS USEFUL TO PREPARE DOLASETRON DHPS, ALG8, DDOST ENPP1 794/4885P2RX3 1306/4885P2RX4 1319/4885
US-20060084626-A1 Pharmaceutical compositions comprising an adenosine receptor agonist or antagonist ADORA2A, ADORA3, ADORA1 ENPP1 438/4885P2RX3 27/4885P2RX4 152/4885

“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.