SCHEMBL3779820

SCHEMBL3779820

CCNCCNCCNCC(N)Cc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRM2 P08172 1/20 0.44
MAPT P10636 1/20 0.42
LOXL2 Q9Y4K0 1/20 0.41
DPP4 P27487 1/20 0.40
DPP7 Q9UHL4 1/20 0.40
KCNH2 Q12809 2/20 0.40
MMP2 P08253 2/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
IDO1 P14902 2/20 0.39
LMNA P02545 1/20 0.39
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA4 P22748 1/20 0.39
NPC1 O15118 1/20 0.37
TP53 P04637 1/20 0.37
RAB9A P51151 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
KCNJ1 P48048 1/20 0.36

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
SCHEMBL4092879 0.85 LOXL2 (0.49) CHRM2LOXL2DPP4DPP7KCNH2
SCHEMBL4104161 0.85 LOXL2 (0.49) CHRM2LOXL2DPP4DPP7KCNH2
SCHEMBL6523856 0.85 LOXL2 (0.49) CHRM2LOXL2DPP4DPP7KCNH2
Hydrochloric Acid SCHEMBL2511527 0.83 LOXL2 (0.47) CHRM2LOXL2DPP4DPP7KCNH2
Hydrochloric Acid SCHEMBL2511528 0.83 LOXL2 (0.47) CHRM2LOXL2DPP4DPP7KCNH2
SCHEMBL12793699 0.82 CHRM2 (0.49) CHRM2LOXL2DPP4DPP7MMP2
SCHEMBL437513 0.82 LOXL2 (0.45) CHRM2MAPTLOXL2DPP4DPP7
SCHEMBL437512 0.82 LOXL2 (0.45) CHRM2MAPTLOXL2DPP4DPP7
SCHEMBL437511 0.82 LOXL2 (0.45) CHRM2MAPTLOXL2DPP4DPP7
Hydrochloric Acid SCHEMBL4625004 0.81 LOXL2 (0.44) CHRM2LOXL2DPP4DPP7KCNH2

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 7 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
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-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-6359111-B1 USEFUL IN TREATING CANCER, AND IN A METHOD OF IMAGING OPIOID RECEPTORS EITHER INSIDE OR OUTSIDE OF THE CENTRAL NERVOUS SYSTEM NEORX CORPORATION 2002-03-19 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 (5 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 CHRM2 3578/4885MAPT 2121/4885LOXL2 4114/4885
US-20160052894-A1 BIMODAL LIGANDS WITH MACROCYCLIC AND ACYCLIC BINDING MOIETIES, COMPLEXES AND COMPOSITIONS THEREOF, AND METHODS OF USING UACA, CLTC, CLTA CHRM2 3578/4885MAPT 2121/4885LOXL2 4114/4885
US-20170008863-A1 SYNTHESIS OF THERAPEUTIC AND DIAGNOSTIC DRUGS CENTERED ON REGIOSELECTIVE AND STEREOSELECTIVE RING OPENING OF AZIRIDINIUM IONS AZI2, ABL1, DHPS CHRM2 4638/4885MAPT 3997/4885LOXL2 3428/4885
US-10189803-B2 Synthesis of therapeutic and diagnostic drugs centered on regioselective and stereoselective ring opening of aziridinium ions AZI2, ABL1, DHPS CHRM2 4638/4885MAPT 3997/4885LOXL2 3428/4885
US-20100322855-A1 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using UACA, CLTC, PKD1 CHRM2 3529/4885MAPT 2106/4885LOXL2 4185/4885

“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.