Sugi Predict

Sugi Predict / Compounds / SCHEMBL4125974

SCHEMBL4125974

SCHEMBL4125974

N[C@@H](Cc1ccccc1)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ P2RY12 Q9H244 4/20 0.72
▸ DNPH1 O43598 8/20 0.72
▸ P2RY2 P41231 2/20 0.64
▸ P2RY1 P47900 2/20 0.64
▸ P2RY6 Q15077 1/20 0.64
▸ P2RX3 P56373 2/20 0.63
▸ P2RX2 Q9UBL9 2/20 0.63
▸ NT5E P21589 1/20 0.61
▸ P2RX4 Q99571 1/20 0.60
▸ TAS1R3 Q7RTX0 2/20 0.60
▸ TAS1R1 Q7RTX1 2/20 0.60
▸ PRKAB2 O43741 1/20 0.60
▸ TRPM2 O94759 1/20 0.60
▸ LDHA P00338 1/20 0.60
▸ ADRB2 P07550 1/20 0.60
▸ FBP1 P09467 1/20 0.60
▸ SRC P12931 1/20 0.60
▸ ADORA1 P30542 1/20 0.60
▸ PRKAG1 P54619 1/20 0.60
▸ PRKAA2 P54646 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
SCHEMBL441647 0.93 P2RY12 (0.65) P2RY12DNPH1P2RY2P2RY1P2RY6
SCHEMBL4997219 0.89 P2RY12 (0.69) P2RY12DNPH1P2RY2P2RY1P2RY6
SCHEMBL5545796 0.89 P2RY12 (0.69) P2RY12DNPH1P2RY2P2RY1P2RY6
SCHEMBL3193571 0.88 P2RY12 (0.68) P2RY12DNPH1P2RY2P2RY1P2RY6
SCHEMBL854222 0.88 ADORA3 (0.70) ADORA1SMN1; SMN2
SCHEMBL1933421 0.87 P2RY12 (0.67) P2RY12DNPH1P2RY2P2RY1P2RY6
SCHEMBL2990779 0.87 P2RY12 (0.66) P2RY12DNPH1P2RY2P2RY1P2RY6
Adenosine Phosphate SCHEMBL15671063 0.87 P2RY1 (0.76) P2RY12DNPH1P2RY2P2RY1P2RX3
SCHEMBL6516517 0.86 P2RY12 (0.62) P2RY12DNPH1P2RY2P2RY1P2RY6
SCHEMBL8916648 0.86 P2RY12 (0.70) P2RY12DNPH1P2RY2P2RY1P2RY6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230279018-A1 APICOMPLEXAN PARASITE INHIBITION THE BROAD INSTITUTE, INC. (US) 2023-09-07 — — US disclosed
WO-2022067060-A1 APICOMPLEXAN PARASITE INHIBITION THE BROAD INSTITUTE, INC. (US) 2022-03-31 — — WO disclosed
US-8946188-B2 Anti-microbial agents and uses thereof SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2015-02-03 — — US disclosed
US-20140024611-A1 ANTI-MICROBIAL AGENTS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2014-01-23 — — US disclosed
US-8461128-B2 Anti-microbial agents and uses thereof SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2013-06-11 — — US disclosed
US-20090170805-A1 ANTI-MICROBIAL AGENTS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-07-02 — — US disclosed
US-7139665-B2 Computational method for designing enzymes for incorporation of non natural amino acids into proteins CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2006-11-21 — — US disclosed
WO-2006113615-A2 ANTI-MICROBIAL AGENTS AND USES THEREOF SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) 2006-10-26 — — WO disclosed
US-20060177865-A1 Computational method for designing enzymes for incorporation of amino acid analogs into proteins CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2006-08-10 — — US disclosed
EP-1272839-A4 METHOD AND APPARATUS FOR PREDICTING LIGAND BINDING INTERACTIONS CALIFORNIA INST OF TECHN (US) 2006-03-01 — — EP disclosed
EP-1490677-A4 COMPUTATIONAL METHOD FOR DESIGNING ENZYMES FOR INCORPORATION OF AMINO ACID ANALOGS INTO PROTEINS CALIFORNIA INST OF TECHN (US) 2006-01-18 — — EP disclosed
EP-1490677-A2 COMPUTATIONAL METHOD FOR DESIGNING ENZYMES FOR INCORPORATION OF AMINO ACID ANALOGS INTO PROTEINS California Institute of Technology (US) 2004-12-29 — — EP disclosed
US-20040053390-A1 Computational method for designing enzymes for incorporation of non natural amino acids into proteins CALIFORNIA INSTITUTE OF TECHNOLOGY 2004-03-18 — — US disclosed
WO-2003073238-A2 COMPUTATIONAL METHOD FOR DESIGNING ENZYMES FOR INCORPORATION OF AMINO ACID ANALOGS INTO PROTEINS CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2003-09-04 — — WO disclosed
EP-1272839-A1 METHOD AND APPARATUS FOR PREDICTING LIGAND BINDING INTERACTIONS California Institute of Technology (US) 2003-01-08 — — EP disclosed
US-20020099506-A1 Methods and apparatus for predicting ligand binding interactions REVLON CONSUMER PRODUCTS CORPORATION 2002-07-25 — — US disclosed
WO-2001071347-A1 METHOD AND APPARATUS FOR PREDICTING LIGAND BINDING INTERACTIONS CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2001-09-27 — — WO disclosed
US-5871924-A METHOD FOR IDENTIFYING AND PREPARING NUCLEIC ACID LIGANDS CAPABLE OF FACILITATING AMINOACYL-RNA SYNTHESIS NEXSTAR PHARMACEUTICALS, INC. (US) 1999-02-16 — — 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 (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-20140024611-A1 ANTI-MICROBIAL AGENTS AND USES THEREOF ACAT1, ACAT2, APEH P2RY12 2269/4885DNPH1 897/4885P2RY2 3268/4885
US-20230279018-A1 APICOMPLEXAN PARASITE INHIBITION AARS1, FPGS, MARS1 P2RY12 2141/4885DNPH1 1656/4885P2RY2 2216/4885
US-20090170805-A1 ANTI-MICROBIAL AGENTS AND USES THEREOF ACAT1, ACAT2, APEH P2RY12 2269/4885DNPH1 897/4885P2RY2 3268/4885

“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.