Sugi Predict

Sugi Predict / Compounds / SCHEMBL13062234

SCHEMBL13062234

SCHEMBL13062234

O=C(O)CNCC(CCCc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ KCNJ1 P48048 10/20 0.45
▸ SIGMAR1 Q99720 2/20 0.44
▸ KCNH2 Q12809 9/20 0.43
▸ POLB P06746 1/20 0.40
▸ HRH3 Q9Y5N1 1/20 0.39
▸ S1PR1 P21453 1/20 0.38
▸ NPC1 O15118 2/20 0.38
▸ RAB9A P51151 2/20 0.38
▸ SMN1; SMN2 Q16637 2/20 0.38
▸ HTT P42858 2/20 0.38
▸ LMNA P02545 1/20 0.38
▸ KDM4E B2RXH2 1/20 0.38
▸ NR2F2 P24468 1/20 0.38
▸ MAPK1 P28482 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.37
▸ MAPT P10636 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ NPSR1 Q6W5P4 1/20 0.37

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
SCHEMBL13062235 0.82 KCNJ1 (0.45) KCNJ1SIGMAR1KCNH2POLBHRH3
SCHEMBL7933356 0.82 KCNJ1 (0.45) KCNJ1SIGMAR1KCNH2POLBHRH3
SCHEMBL17985899 0.81 KCNJ1 (0.50) KCNJ1SIGMAR1KCNH2POLBHRH3
SCHEMBL17986126 0.80 KCNJ1 (0.46) KCNJ1SIGMAR1KCNH2POLBHRH3
SCHEMBL17986169 0.80 KCNJ1 (0.46) KCNJ1SIGMAR1KCNH2POLBHRH3
SCHEMBL7940902 0.78 KCNJ1 (0.43) KCNJ1SIGMAR1KCNH2POLBHRH3
SCHEMBL13014006 0.78 MC4R (0.50) KCNJ1SIGMAR1KCNH2HRH3
SCHEMBL13014027 0.78 MC4R (0.50) KCNJ1SIGMAR1KCNH2HRH3
SCHEMBL18022813 0.78 ALB (0.49) KCNJ1SIGMAR1KCNH2POLBHRH3
SCHEMBL17986054 0.77 KCNJ1 (0.74) KCNJ1SIGMAR1KCNH2HRH3

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-20170008863-A1 SYNTHESIS OF THERAPEUTIC AND DIAGNOSTIC DRUGS CENTERED ON REGIOSELECTIVE AND STEREOSELECTIVE RING OPENING OF AZIRIDINIUM IONS CHONG, HYUN-SOON, PHD 2017-01-12 — — US disclosed
US-9115094-B2 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using THE UNITED STATES OF AMERICA, NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS) (US) 2015-08-25 — — US disclosed
US-20100322855-A1 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using ILLINOIS INSTITUTE OF TECHNOLOGY (US) 2010-12-23 — — 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-20170008863-A1 SYNTHESIS OF THERAPEUTIC AND DIAGNOSTIC DRUGS CENTERED ON REGIOSELECTIVE AND STEREOSELECTIVE RING OPENING OF AZIRIDINIUM IONS AZI2, ABL1, DHPS KCNJ1 296/4885SIGMAR1 3169/4885KCNH2 710/4885
US-20100322855-A1 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using UACA, CLTC, PKD1 KCNJ1 4684/4885SIGMAR1 870/4885KCNH2 3525/4885

“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.