SCHEMBL2453458

SCHEMBL2453458

[N-]=[N+]=CC(=O)C12CCC(c3ccccc3)(CC1)CC2

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PNMT P11086 1/20 0.46
NPSR1 Q6W5P4 1/20 0.40
AKR1C1 Q04828 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
HDAC4 P56524 4/20 0.33
HSD11B1 P28845 2/20 0.32
OPRM1 P35372 1/20 0.32
OPRL1 P41146 1/20 0.32
ALDH1A1 P00352 3/20 0.31
KMT2A Q03164 2/20 0.31
TET3 O43151 1/20 0.31
FBXL19 Q6PCT2 1/20 0.31
CXXC5 Q7LFL8 1/20 0.31
TET1 Q8NFU7 1/20 0.31
KDM2B Q8NHM5 1/20 0.31
CXXC4 Q9H2H0 1/20 0.31
KDM2A Q9Y2K7 1/20 0.31
DGAT1 O75907 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
SCHEMBL25214265 0.85 NPSR1 (0.41) PNMTNPSR1AKR1C1CYP1A2CYP2C9
SCHEMBL2451987 0.76 HSD11B1 (0.55) HSD11B1ALDH1A1KMT2AMEN1
SCHEMBL2452042 0.75 PNMT (0.59) PNMTAKR1C1CYP2C9HDAC4HSD11B1
SCHEMBL5014698 0.74 PNMT (0.46) PNMTAKR1C1CYP2C9KMT2ADGAT1
SCHEMBL12302201 0.72 PNMT (0.55) PNMTAKR1C1CYP2C19HDAC4HSD11B1
SCHEMBL2453099 0.72 PNMT (0.55) PNMTAKR1C1CYP2C9HDAC4HSD11B1
SCHEMBL2452105 0.72 NPSR1 (0.36) NPSR1CYP1A2CYP2C9CYP2C19HDAC4
SCHEMBL2452508 0.69 PNMT (0.52) PNMTNPSR1AKR1C1HDAC4HSD11B1
SCHEMBL20743587 0.68 PNMT (0.50) PNMTAKR1C1HDAC4HSD11B1OPRM1
SCHEMBL1502311 0.68 MEN1 (0.51) PNMTAKR1C1HDAC4HSD11B1OPRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140213538-A1 LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS INTERMUNE, INC. 2014-07-31 US disclosed
WO-2014113485-A1 LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS INTERMUNE, INC. (US) 2014-07-24 WO disclosed
US-20140200215-A1 LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS INTERMUNE, INC. 2014-07-17 US disclosed
US-8017603-B2 Pyrimido [4,5-B]-oxazines for use as DGAT inhibitors ASTRAZENECA AB (SE) 2011-09-13 US disclosed
US-20100311737-A1 PYRIMIDO [4,5-B] -OXAZINES FOR USE AS DGAT INHIBITORS ASTRAZENECA AB (SE) 2010-12-09 US disclosed
US-7749997-B2 Pyrimido [4,5-B] -Oxazines for use as DGAT inhibitors ASTRAZENECA AB (CH) 2010-07-06 US disclosed
US-20080306059-A1 Acyl CoA:diacylglycerol acyltransferase (DGAT) inhibitors such as 4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}acetic acid, useful for the treatment of non-insulin dependent diabetes, insulin resistance, impaired glucose tolerance and obesity in humans ASTRAZENECA AB (SE) 2008-12-11 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 (4 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-20140213538-A1 LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS LPAR1, LPAR2, LPAR5 PNMT 2027/4885NPSR1 259/4885AKR1C1 1875/4885
US-20100311737-A1 PYRIMIDO [4,5-B] -OXAZINES FOR USE AS DGAT INHIBITORS DGAT1, DGAT2, GPR119 PNMT 593/4885NPSR1 1405/4885AKR1C1 700/4885
US-20080306059-A1 Acyl CoA:diacylglycerol acyltransferase (DGAT) inhibitors such as 4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}acetic acid, useful for the treatment of non-insulin dependent diabetes, insulin resistance, impaired glucose tolerance and obesity in humans DGAT1, DGAT2, ACAT2 PNMT 1950/4885NPSR1 4476/4885AKR1C1 206/4885
US-20140200215-A1 LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS LPAR1, LPAR2, LPAR5 PNMT 2027/4885NPSR1 259/4885AKR1C1 1875/4885

“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.