SCHEMBL4768431

SCHEMBL4768431

CC(C)(CCNc1nc(C#N)ccc1[N+](=O)[O-])[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSB P07858 2/20 0.42
MAPT P10636 4/20 0.37
RAB9A P51151 2/20 0.36
L3MBTL1 Q9Y468 2/20 0.36
LMNA P02545 3/20 0.35
TP53 P04637 1/20 0.35
ALDH1A1 P00352 4/20 0.35
CHEK1 O14757 1/20 0.34
NPC1 O15118 2/20 0.34
PGK1 P00558 1/20 0.33
GAA P10253 1/20 0.32
HTT P42858 1/20 0.32
KAT2B Q92831 1/20 0.32
SIRT5 Q9NXA8 1/20 0.31

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
SCHEMBL4777133 0.81 MAPT (0.58) MAPTRAB9AL3MBTL1ALDH1A1NPC1
SCHEMBL29052849 0.79 CTSB (0.41) CTSBMAPTRAB9AL3MBTL1LMNA
SCHEMBL20571804 0.77 CTSB (0.51) CTSBMAPTRAB9ALMNAALDH1A1
SCHEMBL4892950 0.73 MAPT (0.42) MAPTRAB9ALMNAALDH1A1NPC1
SCHEMBL4768490 0.71 MAOA (0.39) MAPTRAB9AL3MBTL1LMNAALDH1A1
SCHEMBL29052812 0.71 ALDH1A1 (0.42) CTSBMAPTLMNATP53ALDH1A1
SCHEMBL29480782 0.71 ALDH1A1 (0.42) CTSBMAPTLMNATP53ALDH1A1
SCHEMBL29052811 0.71 ALDH1A1 (0.42) CTSBMAPTLMNATP53ALDH1A1
SCHEMBL7219657 0.69 CTSB (0.55) CTSBMAPTALDH1A1
SCHEMBL16059880 0.68 MEN1 (0.48) CTSBMAPTL3MBTL1LMNAGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080269281-A1 Novel Beta-Agonists, Method for Producing Them and Their Use as Drugs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-10-30 US disclosed
US-20080269281-A1 Novel Beta-Agonists, Method for Producing Them and Their Use as Drugs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-10-30 US disclosed
EP-1945304-A2 IMIDAZO-PYRIDINE CONTAINING BETA AGONISTS, METHOD FOR PRODUCING THEM AND THEIR USE AS DRUGS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-23 EP disclosed
WO-2007048843-A2 IMIDAZO-PYRIDINE CONTAINING BETA AGONISTS, METHOD FOR PRODUCING THEM AND THEIR USE AS DRUGS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-03 WO disclosed
WO-2007048843-A2 IMIDAZO-PYRIDINE CONTAINING BETA AGONISTS, METHOD FOR PRODUCING THEM AND THEIR USE AS DRUGS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-03 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 (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-20080269281-A1 Novel Beta-Agonists, Method for Producing Them and Their Use as Drugs ADRB3, ADRB2, ADRB1 CTSB 3007/4885MAPT 4073/4885RAB9A 2635/4885

“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.