SCHEMBL5839731

SCHEMBL5839731

COC(=O)C(C)(N)CC#CCNC(=O)OC(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTPN11 Q06124 1/20 0.42
DGAT1 O75907 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
MAOA P21397 1/20 0.39
MAOB P27338 1/20 0.39
MEN1 O00255 1/20 0.38
GAA P10253 1/20 0.38
KMT2A Q03164 1/20 0.38
CTSK P43235 3/20 0.35
CA12 O43570 5/20 0.34
CA2 P00918 5/20 0.34
CA14 Q9ULX7 1/20 0.34
CA1 P00915 4/20 0.34
CA9 Q16790 4/20 0.34
CTSS P25774 2/20 0.34
EPHX1 P07099 1/20 0.34
DDB1 Q16531 1/20 0.33
CRBN Q96SW2 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
SCHEMBL5838684 0.80
SCHEMBL5839541 0.79 DGAT1 (0.32) DGAT1
SCHEMBL2143910 0.77 PTPN11 (0.47) PTPN11TDP1MAOAMAOBMEN1
SCHEMBL13306431 0.77 PTPN11 (0.47) PTPN11TDP1MAOAMAOBMEN1
SCHEMBL24094851 0.77 PTPN11 (0.47) PTPN11TDP1MAOAMAOBMEN1
SCHEMBL14404775 0.74 CTSK (0.51) PTPN11TDP1MAOAMAOBMEN1
SCHEMBL14085304 0.74 PTPN11 (0.48) PTPN11TDP1MAOAMAOBMEN1
SCHEMBL659104 0.74 TDP1 (0.52) PTPN11TDP1MAOAMAOBMEN1
SCHEMBL27507716 0.74 TDP1 (0.57) TDP1MAOAMAOBMEN1GAA
SCHEMBL6591664 0.74 TDP1 (0.57) TDP1MAOAMAOBMEN1GAA

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-6756406-B2 ANTIARTHRITIC AGENTS; RHEUMATIC DISEASES; OSTEOARTHRITIS; INHIBITION OF THE INDUCIBLE NITRIC OXIDE SYNTHASE - INDUCED AFTER ACTIVATION OF VASCULAR SMOOTH MUSCLE, MACROPHAGES, ENDOTHELIAL CELLS BY ENOTOXIN AND CYTOKINES PHARMACIA CORPORATION 2004-06-29 US claimed
EP-1317416-A2 2-AMINO-2-ALKYL-4 HEXENOIC AND HEXYNOIC ACID DERIVATIVES USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS Pharmacia Corporation (US) 2003-06-11 EP claimed
US-20020128510-A1 2-Amino-2-alkyl-4 hexenoic and hexynoic acid derivatives useful as nitric oxide synthase inhibitors PHARMACIA CORPORATION 2002-09-12 US claimed
WO-2002022559-A2 2-AMINO-2-ALKYL-4 HEXENOIC AND HEXYNOIC ACID DERIVATIVES USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS PHARMACIA CORPORATION (US) 2002-03-21 WO claimed
US-7005450-B2 2-amino-2-alkyl-4 hexenoic and hexynoic acid derivatives useful as nitric oxide synthase inhibitors PHARMACIA CORPORATION (US) 2006-02-28 US disclosed
US-20050256199-A1 2-Amino-2-alkyl-4 hexenoic and hexynoic acid derivatives useful as nitric oxide synthase inhibitors PHARMACIA CORPORATION 2005-11-17 US disclosed
US-20040192779-A1 2-amino-2-alkyl-4 hexenoic and hexynoic acid derivatives useful as nitric oxide synthase inhibitors DURLEY RICHARD C (US) 2004-09-30 US disclosed
US-6756406-B2 ANTIARTHRITIC AGENTS; RHEUMATIC DISEASES; OSTEOARTHRITIS; INHIBITION OF THE INDUCIBLE NITRIC OXIDE SYNTHASE - INDUCED AFTER ACTIVATION OF VASCULAR SMOOTH MUSCLE, MACROPHAGES, ENDOTHELIAL CELLS BY ENOTOXIN AND CYTOKINES PHARMACIA CORPORATION 2004-06-29 US disclosed
EP-1317416-A2 2-AMINO-2-ALKYL-4 HEXENOIC AND HEXYNOIC ACID DERIVATIVES USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS Pharmacia Corporation (US) 2003-06-11 EP disclosed
US-20020128510-A1 2-Amino-2-alkyl-4 hexenoic and hexynoic acid derivatives useful as nitric oxide synthase inhibitors PHARMACIA CORPORATION 2002-09-12 US disclosed
WO-2002022559-A2 2-AMINO-2-ALKYL-4 HEXENOIC AND HEXYNOIC ACID DERIVATIVES USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS PHARMACIA CORPORATION (US) 2002-03-21 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 (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-20040192779-A1 2-amino-2-alkyl-4 hexenoic and hexynoic acid derivatives useful as nitric oxide synthase inhibitors ALOX12, ALOX5, ALOX15 PTPN11 2492/4885DGAT1 726/4885TDP1 1327/4885
US-20020128510-A1 2-Amino-2-alkyl-4 hexenoic and hexynoic acid derivatives useful as nitric oxide synthase inhibitors ALOX12, ALOX5, ALOX15 PTPN11 2492/4885DGAT1 726/4885TDP1 1327/4885
US-20050256199-A1 2-Amino-2-alkyl-4 hexenoic and hexynoic acid derivatives useful as nitric oxide synthase inhibitors ALOX12, ALOX5, ALOX15 PTPN11 2492/4885DGAT1 726/4885TDP1 1327/4885

“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.