Sugi Predict

Sugi Predict / Compounds / SCHEMBL13014191

SCHEMBL13014191

SCHEMBL13014191

CC(C)(C)OC(=O)CN1CCN(CCN(CC(=O)OC(C)(C)C)Cc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)OC(C)(C)C)CC1

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ NR1D1 P20393 4/20 0.56
▸ NR1H3 Q13133 1/20 0.46
▸ SIGMAR1 Q99720 2/20 0.45
▸ KCNJ1 P48048 8/20 0.43
▸ KCNH2 Q12809 7/20 0.43
▸ ALDH1A1 P00352 2/20 0.40
▸ LMNA P02545 1/20 0.40
▸ MAPT P10636 1/20 0.40
▸ MMP1 P03956 1/20 0.39
▸ MMP2 P08253 1/20 0.39
▸ MMP9 P14780 1/20 0.39
▸ MMP8 P22894 1/20 0.39
▸ MMP13 P45452 1/20 0.39
▸ HRH3 Q9Y5N1 2/20 0.39
▸ HRH4 Q9H3N8 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.38

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
SCHEMBL3782590 0.91 NR1D1 (0.46) NR1D1NR1H3SIGMAR1KCNJ1KCNH2
SCHEMBL3778391 0.85 NR1D1 (0.39) NR1D1NR1H3SIGMAR1LMNAMAPT
SCHEMBL13014179 0.85 PLA2G10 (0.42) NR1D1NR1H3SIGMAR1ALDH1A1
SCHEMBL17986224 0.82 NR1D1 (0.41) NR1D1SIGMAR1KCNJ1KCNH2HRH3
SCHEMBL17986064 0.82 NR1D1 (0.41) NR1D1SIGMAR1KCNJ1KCNH2HRH3
SCHEMBL13014185 0.82 NR1D1 (0.66) NR1D1NR1H3KCNH2ALDH1A1LMNA
SCHEMBL13014193 0.82 NR1D1 (0.66) NR1D1NR1H3KCNH2ALDH1A1LMNA
SCHEMBL17985967 0.81 KCNJ1 (0.63) SIGMAR1KCNJ1KCNH2HRH3
SCHEMBL12195291 0.81 KDM4E (0.56) KCNJ1ALDH1A1LMNAMAPTL3MBTL1
SCHEMBL16656263 0.81 KDM4E (0.56) KCNJ1ALDH1A1LMNAMAPTL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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-20100322855-A1 Bimodal ligands with macrocyclic and acyclic binding moieties, complexes and compositions thereof, and methods of using UACA, CLTC, PKD1 NR1D1 1424/4885NR1H3 2774/4885SIGMAR1 870/4885

“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.