SCHEMBL4501948

SCHEMBL4501948

Cc1nn(C)c(N)c1[N+](=O)[O-]

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PKM P14618 3/20 1.00
MAPT P10636 4/20 0.50
ALDH1A1 P00352 2/20 0.50
KDM4E B2RXH2 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
LMNA P02545 1/20 0.47
CHEK1 O14757 1/20 0.42
DAPK3 O43293 1/20 0.42
GRK5 P34947 1/20 0.42
LIMK1 P53667 1/20 0.42
CYP1A2 P05177 1/20 0.40
POLB P06746 3/20 0.37
BLM P54132 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37

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
SCHEMBL2386652 0.79 PKM (0.66) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL6920167 0.77 PKM (0.59) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL38665911 0.76 PKM (0.61) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL4501944 0.76 PKM (0.61) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL13626328 0.76 PKM (0.61) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL2386649 0.76 PKM (0.61) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL1730 0.76 PKM (0.61) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL3373070 0.76 PKM (0.61) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL7113070 0.76 PKM (0.61) PKMMAPTALDH1A1KDM4ETDP1
SCHEMBL28693875 0.76 PKM (0.61) PKMMAPTALDH1A1KDM4ETDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090270367-A1 SUBSTITUTED HYDROXYETHYLAMINE ASPARTYL PROTEASE INHIBITORS ELAN PHARMACEUTICALS, INC. 2009-10-29 US claimed
EP-1730125-A2 SUBSTITUTED HYDROXYETHYLAMINE ASPARTYL PROTEASE INHIBITORS ELAN PHARMACEUTICALS, INC. (US) 2006-12-13 EP claimed
US-20050239836-A1 Substituted hydroxyethylamine aspartyl protease inhibitors ELAN PHARMACEUTICALS, INC. 2005-10-27 US claimed
WO-2005087751-A2 SUBSTITUTED HYDROXYETHYLAMINE ASPARTYL PROTEASE INHIBITORS ELAN PHARMACEUTICALS, INC. (US) 2005-09-22 WO claimed
WO-2004043417-A2 COMPOSITION FOR DYEING KERATIN FIBRES CONTAINING A DYE PRECURSOR AND AN ENZYME WITH NITROREDUCTASE ACTIVITY L'OREAL (FR) 2004-05-27 WO claimed
US-20230212167-A1 METHOD FOR SYNTHESIZING ANTI-TUMOR COMPOUND AND INTERMEDIATES THEREOF TRANSTHERA SCIENCES (NANJING), INC. (CN) 2023-07-06 US disclosed
EP-4015511-A1 OXIDATION CATALYSTS BASED ON MACROCYCLIC COMPOUNDS CARNEGIE MELLON UNIVERSITY (US) 2022-06-22 EP disclosed
CN-113912542-A Method for directly ammoniating nitro nitrogen heterocyclic compound 南京理工大学 2022-01-11 CN disclosed
WO-2004043417-A2 COMPOSITION FOR DYEING KERATIN FIBRES CONTAINING A DYE PRECURSOR AND AN ENZYME WITH NITROREDUCTASE ACTIVITY L'OREAL (FR) 2004-05-27 WO disclosed
EP-0375977-A1 Oxidation hairdyeing composition based upon diaminopyrazole derivatives, and these diaminopyrazole derivatives Wella Aktiengesellschaft (DE) 1990-07-04 EP disclosed
US-4650861-A RED SHADES ON HYDROPHOBIC TEXTILES CIBA-GEIGY CORPORATION (US) 1987-03-17 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 (3 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-20230212167-A1 METHOD FOR SYNTHESIZING ANTI-TUMOR COMPOUND AND INTERMEDIATES THEREOF SQLE, HCCS, DHPS PKM 363/4885MAPT 2102/4885ALDH1A1 1276/4885
US-20090270367-A1 SUBSTITUTED HYDROXYETHYLAMINE ASPARTYL PROTEASE INHIBITORS DNPEP, MME, ANPEP PKM 1999/4885MAPT 249/4885ALDH1A1 1971/4885
US-20050239836-A1 Substituted hydroxyethylamine aspartyl protease inhibitors DNPEP, MME, ANPEP PKM 1999/4885MAPT 249/4885ALDH1A1 1971/4885

“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.