SCHEMBL463093

SCHEMBL463093

O=C(O)CN1CCN(CCN(CC(=O)O)Cc2ccccc2)CCN(CC(=O)O)CC1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.44
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
POLB P06746 1/20 0.44
OPRM1 P35372 3/20 0.42
SIGMAR1 Q99720 1/20 0.42
DPP7 Q9UHL4 1/20 0.40
SLC6A4 P31645 1/20 0.40
SLC6A3 Q01959 1/20 0.40
KCNH2 Q12809 1/20 0.40
KDM4E B2RXH2 3/20 0.39
LMNA P02545 2/20 0.39
GAA P10253 1/20 0.39
TDP1 Q9NUW8 2/20 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
SCHEMBL408760 0.95 KMT2A (0.44) ALDH1A1MEN1KMT2APOLBOPRM1
SCHEMBL3113817 0.90 ALDH1A1 (0.46) ALDH1A1MEN1KMT2APOLBDPP7
SCHEMBL3773844 0.88 SIGMAR1 (0.39) ALDH1A1MEN1KMT2APOLBOPRM1
SCHEMBL13013957 0.88 LMNA (0.42) ALDH1A1MEN1KMT2APOLBOPRM1
SCHEMBL7934310 0.86 ALDH1A1 (0.43) ALDH1A1MEN1KMT2APOLBOPRM1
SCHEMBL18371471 0.85 ALPL (0.40) MEN1KMT2AOPRM1LMNA
SCHEMBL463691 0.84 KCNH2 (0.49) POLBSIGMAR1KCNH2KDM4E
SCHEMBL16631777 0.82 MAPT (0.46) ALDH1A1KMT2AKDM4ELMNATDP1
SCHEMBL21695225 0.82 SLC6A9 (0.33) ALDH1A1MEN1KMT2APOLBOPRM1
SCHEMBL3780856 0.82 CYP2D6 (0.41)

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 12 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-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
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 (6 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 ALDH1A1 3728/4885MEN1 101/4885KMT2A 4208/4885
US-20120009124-A1 USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION CA5B, CA3, CA1 ALDH1A1 3513/4885MEN1 136/4885KMT2A 4751/4885
US-20170008863-A1 SYNTHESIS OF THERAPEUTIC AND DIAGNOSTIC DRUGS CENTERED ON REGIOSELECTIVE AND STEREOSELECTIVE RING OPENING OF AZIRIDINIUM IONS AZI2, ABL1, DHPS ALDH1A1 1847/4885MEN1 239/4885KMT2A 4600/4885
US-10189803-B2 Synthesis of therapeutic and diagnostic drugs centered on regioselective and stereoselective ring opening of aziridinium ions AZI2, ABL1, DHPS ALDH1A1 1847/4885MEN1 239/4885KMT2A 4600/4885
US-20120064003-A1 COMPLEX FOLATE-NOTA-Ga68 FOLR1, FOLR2, DHFR ALDH1A1 1885/4885MEN1 1282/4885KMT2A 831/4885
US-20100322855-A1 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using UACA, CLTC, PKD1 ALDH1A1 3456/4885MEN1 84/4885KMT2A 4045/4885

“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.