SCHEMBL463473

SCHEMBL463473

O=C(O)CNC(Cc1ccc([N+](=O)[O-])cc1)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
LMNA P02545 2/20 0.44
KCNJ1 P48048 6/20 0.42
KCNH2 Q12809 4/20 0.42
KDM4E B2RXH2 2/20 0.41
NPC1 O15118 1/20 0.41
NR2F2 P24468 1/20 0.41
MAPK1 P28482 1/20 0.41
RAB9A P51151 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
POLB P06746 1/20 0.41
ALDH1A1 P00352 2/20 0.41
OPRK1 P41145 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
HTT P42858 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
SIGMAR1 Q99720 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
SCHEMBL409694 0.95 ALDH1A1 (0.43) LMNAKCNJ1KCNH2KDM4ENPC1
SCHEMBL7945526 0.93 LMNA (0.39) LMNAKCNJ1KCNH2KDM4ENPC1
SCHEMBL18021179 0.89 SIGMAR1 (0.40) LMNAKCNJ1KCNH2SMN1; SMN2OPRK1
SCHEMBL13062232 0.87 LMNA (0.47) LMNAKCNJ1KCNH2KDM4ENPC1
SCHEMBL17986169 0.87 KCNJ1 (0.46) LMNAKCNJ1KCNH2KDM4ENPC1
SCHEMBL17986126 0.87 KCNJ1 (0.46) LMNAKCNJ1KCNH2KDM4ENPC1
SCHEMBL18021170 0.86 SIGMAR1 (0.43) KCNJ1KCNH2KDM4ENPC1NR2F2
SCHEMBL16631795 0.84 SIGMAR1 (0.42) LMNAKCNJ1KCNH2SMN1; SMN2OPRK1
SCHEMBL13014003 0.83 LMNA (0.41) LMNASMN1; SMN2POLBALDH1A1MEN1
SCHEMBL13013953 0.83 LMNA (0.41) LMNASMN1; SMN2POLBALDH1A1MEN1

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-10556873-B2 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using ILLINOIS INSTITUTE OF TECHNOLOGY (US) 2020-02-11 US disclosed
US-10189803-B2 Synthesis of therapeutic and diagnostic drugs centered on regioselective and stereoselective ring opening of aziridinium ions ILLINOIS INSTITUTE OF TECHNOLOGY (US) 2019-01-29 US disclosed
EP-2396040-B1 USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION GUERBET SA (FR) 2017-04-05 EP disclosed
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-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-20160052894-A1 BIMODAL LIGANDS WITH MACROCYCLIC AND ACYCLIC BINDING MOIETIES, COMPLEXES AND COMPOSITIONS THEREOF, AND METHODS OF USING CHONG, HYUN-SOON, PHD 2016-02-25 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-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-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-8986650-B2 Complex folate-NOTA-Ga68 GUERBET (FR) 2015-03-24 US disclosed
US-20120064003-A1 COMPLEX FOLATE-NOTA-Ga68 GUERBET (FR) 2012-03-15 US disclosed
US-20120009124-A1 USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION GUERBET (FR) 2012-01-12 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
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
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
WO-2010092114-A1 USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION GUERBET (FR) 2010-08-19 WO disclosed
WO-2010011367-A2 BIMODAL LIGANDS WITH MACROCYCLIC AND ACYCLIC BINDING MOIETIES, COMPLEXES AND COMPOSITIONS THEREOF, AND METHODS OF USING ILLINOIS INSTITUTE OF TECHNOLOGY (US) 2010-01-28 WO disclosed
WO-2010011367-A2 BIMODAL LIGANDS WITH MACROCYCLIC AND ACYCLIC BINDING MOIETIES, COMPLEXES AND COMPOSITIONS THEREOF, AND METHODS OF USING ILLINOIS INSTITUTE OF TECHNOLOGY (US) 2010-01-28 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 (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-10556873-B2 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using UACA, CLTC, CLTA LMNA 658/4885KCNJ1 4733/4885KCNH2 3435/4885
US-20120009124-A1 USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION CA5B, CA3, CA1 LMNA 4163/4885KCNJ1 4043/4885KCNH2 1860/4885
US-20160052894-A1 BIMODAL LIGANDS WITH MACROCYCLIC AND ACYCLIC BINDING MOIETIES, COMPLEXES AND COMPOSITIONS THEREOF, AND METHODS OF USING UACA, CLTC, CLTA LMNA 658/4885KCNJ1 4733/4885KCNH2 3435/4885
US-20170008863-A1 SYNTHESIS OF THERAPEUTIC AND DIAGNOSTIC DRUGS CENTERED ON REGIOSELECTIVE AND STEREOSELECTIVE RING OPENING OF AZIRIDINIUM IONS AZI2, ABL1, DHPS LMNA 4686/4885KCNJ1 296/4885KCNH2 710/4885
US-10189803-B2 Synthesis of therapeutic and diagnostic drugs centered on regioselective and stereoselective ring opening of aziridinium ions AZI2, ABL1, DHPS LMNA 4686/4885KCNJ1 296/4885KCNH2 710/4885
US-20120064003-A1 COMPLEX FOLATE-NOTA-Ga68 FOLR1, FOLR2, DHFR LMNA 3779/4885KCNJ1 4800/4885KCNH2 4549/4885
US-20100322855-A1 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using UACA, CLTC, PKD1 LMNA 559/4885KCNJ1 4684/4885KCNH2 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.