SCHEMBL336689

SCHEMBL336689

O=[N+]([O-])CCc1ccc[nH]1

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 3/20 0.38
EGFR P00533 1/20 0.38
MAOA P21397 1/20 0.36
DRD2 P14416 1/20 0.34
DRD4 P21917 1/20 0.34
DRD3 P35462 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C19 P33261 1/20 0.34
ALDH1A1 P00352 1/20 0.33

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
SCHEMBL9519386 0.85 ALDH1A1 (0.38) CNR1EGFRDRD2DRD4DRD3
SCHEMBL14128387 0.81 CNR1 (0.33) CNR1EGFR
SCHEMBL28009978 0.79
SCHEMBL7172295 0.75 MAOA (0.42) MAOADRD2DRD4DRD3
SCHEMBL28400893 0.73 ALDH1A1 (0.51) CYP1A2CYP3A4CYP2C19ALDH1A1
SCHEMBL1680340 0.72
SCHEMBL7003873 0.71 GPR84 (0.41) MAOADRD2DRD4DRD3
SCHEMBL79201 0.70 MAOA (0.47) MAOADRD2DRD4DRD3
SCHEMBL25422764 0.69
SCHEMBL8955030 0.69 GPR84 (0.44) MAOADRD2DRD4DRD3

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 59 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101486673-B Optical activity 2-(2-nitro-ethyl)-pyrrole, synthetic method and use SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY, CHINESE ACADEMY OF SCIENCES (CN) 2011-12-07 CN claimed
CN-101486673-A Optical activity 2-(2-nitro-ethyl)-pyrrole, synthetic method and use SHANGHAI INST ORGANIC CHEM (CN) 2009-07-22 CN claimed
US-10919904-B2 Northern-southern route to synthesis of bacteriochlorins NORTH CAROLINA STATE UNIVERSITY (US) 2021-02-16 US disclosed
US-10836774-B2 Methods for making bacteriochlorin macrocycles comprising an annulated isocyclic ring and related compounds NORTH CAROLINA STATE UNIVERSITY (US) 2020-11-17 US disclosed
US-20190308985-A1 METHODS FOR MAKING BACTERIOCHLORIN MACROCYCLES COMPRISING AN ANNULATED ISOCYCLIC RING AND RELATED COMPOUNDS UNITED STATES DEPARTMENT OF ENERGY 2019-10-10 US disclosed
US-20190256521-A1 NORTHERN-SOUTHERN ROUTE TO SYNTHESIS OF BACTERIOCHLORINS UNITED STATES DEPARTMENT OF ENERGY 2019-08-22 US disclosed
US-10253033-B2 De novo synthesis of bacteriochlorins NORTH CAROLINA STATE UNIVERSITY (US) 2019-04-09 US disclosed
WO-2018102252-A1 METHODS FOR MAKING BACTERIOCHLORIN MACROCYCLES COMPRISING AN ANNULATED ISOCYCLIC RING AND RELATED COMPOUNDS NORTH CAROLINA STATE UNIVERSITY (US) 2018-06-07 WO disclosed
US-20180072746-A1 DE NOVO SYNTHESIS OF BACTERIOCHLORINS UNIV NORTH CAROLINA STATE (US) 2018-03-15 US disclosed
WO-2018035281-A1 NORTHERN-SOUTHERN ROUTE TO SYNTHESIS OF BACTERIOCHLORINS NORTH CAROLINA STATE UNIVERSITY (US) 2018-02-22 WO disclosed
US-9822123-B2 De novo synthesis of bacteriochlorins NORTH CAROLINA STATE UNIVERSITY (US) 2017-11-21 US disclosed
WO-2007064841-A2 PORPHYRINIC COMPOUNDS FOR USE IN FLOW CYTOMETRY NORTH CAROLINA STATE UNIVERSITY (US) 2007-06-07 WO disclosed
WO-2007064842-A2 SYNTHESIS OF CHLORINS AND PHORBINES WITH ENHANCED RED SPECTRAL FEATURES NORTH CAROLINA STATE UNIVERSITY (US) 2007-06-07 WO disclosed
WO-2007047925-A2 SWALLOWTAIL MOTIFS FOR IMPARTING WATER SOLUBILITY TO PORPHYRINIC COMPOUNDS NORTH CAROLINA STATE UNIVERSITY (US) 2007-04-26 WO disclosed
US-20060194960-A1 infections, burns, sepsis, ulcers, periodontal disease, atherosclerosis, cosmetic and dermatologic conditions, acne, tissue sealing, neoplastic disease or cancer; active agents in photodynamic therapy, luminescent compounds in flow cytometry, solar cells, light harvesting arrays, molecular memory devices NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-08-31 US disclosed
WO-2006089122-A2 DE NOVO SYNTHESIS OF BACTERIOCHLORINS NORTH CAROLINA STATE UNIVERSITY (US) 2006-08-24 WO disclosed
US-20040152887-A1 Regioisomerically pure oxochlorins and methods of synthesis NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2004-08-05 US disclosed
US-6765092-B2 OXIDIZING A CHLORIN TO PRODUCE A MIXTURE OF HYDROXYCHLORIN AND OXOCHLORIN, AND THEN OXIDIZING THE HYDROXYCHLORIN, PREFERABLY WITH DDQ NORTH CAROLINA STATE UNIVERSITY 2004-07-20 US disclosed
WO-2003050082-A2 REGIOISOMERICALLY PURE OXOCHLORINS AND METHODS OF SYNTHESIS NORTH CAROLINA STATE UNIVERSITY (US) 2003-06-19 WO disclosed
US-20020137925-A1 Regioisomerically pure oxochlorins and methods of synthesis NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2002-09-26 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 (9 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-10253033-B2 De novo synthesis of bacteriochlorins BCL6, ALDH1A2, ALAD CNR1 2672/4885EGFR 4196/4885MAOA 2447/4885
US-20060194960-A1 infections, burns, sepsis, ulcers, periodontal disease, atherosclerosis, cosmetic and dermatologic conditions, acne, tissue sealing, neoplastic disease or cancer; active agents in photodynamic therapy, luminescent compounds in flow cytometry, solar cells, light harvesting arrays, molecular memory devices PCNA, SCD, BCL6 CNR1 3085/4885EGFR 3371/4885MAOA 4137/4885
US-20190256521-A1 NORTHERN-SOUTHERN ROUTE TO SYNTHESIS OF BACTERIOCHLORINS DLD, HCCS, PPIF CNR1 4076/4885EGFR 2981/4885MAOA 3061/4885
US-10836774-B2 Methods for making bacteriochlorin macrocycles comprising an annulated isocyclic ring and related compounds PPOX, MRPL19, PYCR1 CNR1 2844/4885EGFR 1322/4885MAOA 3421/4885
US-10919904-B2 Northern-southern route to synthesis of bacteriochlorins DLD, HCCS, PPIF CNR1 4076/4885EGFR 2981/4885MAOA 3061/4885
US-20190308985-A1 METHODS FOR MAKING BACTERIOCHLORIN MACROCYCLES COMPRISING AN ANNULATED ISOCYCLIC RING AND RELATED COMPOUNDS PPOX, PPIC, ALAD CNR1 3193/4885EGFR 2849/4885MAOA 3520/4885
US-20040152887-A1 Regioisomerically pure oxochlorins and methods of synthesis DDT, AOC1, DNMT1 CNR1 2466/4885EGFR 3276/4885MAOA 1872/4885
US-20180072746-A1 DE NOVO SYNTHESIS OF BACTERIOCHLORINS BCL6, ALDH1A2, ALAD CNR1 2672/4885EGFR 4196/4885MAOA 2447/4885
US-20020137925-A1 Regioisomerically pure oxochlorins and methods of synthesis DDT, AOC1, DNMT1 CNR1 2412/4885EGFR 3009/4885MAOA 1611/4885

“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.