SCHEMBL4533692

SCHEMBL4533692

Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2)n(C)c1=O

nearest known ligand 0.78

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RXFP1 Q9HBX9 6/20 0.78
TRPA1 O75762 2/20 0.76
CYP1A2 P05177 1/20 0.76
TP53 P04637 3/20 0.74
THRB P10828 1/20 0.72
ALOX15 P16050 1/20 0.71
ALDH1A1 P00352 1/20 0.70
SMN1; SMN2 Q16637 1/20 0.70
NPSR1 Q6W5P4 1/20 0.70
MAPK1 P28482 1/20 0.69
PORCN Q9H237 2/20 0.69
GAA P10253 1/20 0.68
MAPT P10636 1/20 0.68
HTT P42858 1/20 0.68

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
SCHEMBL10114018 0.96 TRPA1 (0.74) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL10114180 0.93 PORCN (0.76) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL10113870 0.91 TRPA1 (0.76) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL10114059 0.90 RXFP1 (0.71) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL20079684 0.89 TRPA1 (0.78) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL10114054 0.89 RXFP1 (0.78) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL10113830 0.88 TRPA1 (0.77) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL10114021 0.88 TRPA1 (0.80) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL3826453 0.88 TRPA1 (0.77) RXFP1TRPA1CYP1A2TP53THRB
SCHEMBL10130857 0.88 TRPA1 (0.77) RXFP1TRPA1CYP1A2TP53THRB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190194202-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELI LILLY AND COMPANY 2019-06-27 US disclosed
US-20180133170-A1 METHODS AND COMPOSITIONS FOR TREATING DISORDERS ELI LILLY AND COMPANY 2018-05-17 US disclosed
US-9951073-B2 Compounds and compositions for treating chemical warfare agent-induced injuries HYDRA BIOSCIENCES, INC. (US) 2018-04-24 US disclosed
EP-3184527-A1 2,6-DIOXO,-2,3-DIHYDRO-1H-PURINE COMPOUNDS USEFUL FOR TREATING DISORDERS RELATED TO THE ACTIVITY OF THE TRPA1 CHANNEL Hydra Biosciences, Inc. (US) 2017-06-28 EP disclosed
US-20130303521-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES HYDRA BIOSCIENCES, INC (US) 2013-11-14 US disclosed
US-20130165427-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES HYDRA BIOSCIENCES, INC. (US) 2013-06-27 US disclosed
US-20130059869-A1 METHODS AND COMPOSITIONS FOR TREATING DISORDERS HYDRA BIOSCIENCES, INC. 2013-03-07 US disclosed
US-20120108614-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES HYDRA BIOSCIENCES, INC. 2012-05-03 US disclosed
US-20110151018-A1 METHODS OF INSECT CONTROL BRANDEIS UNIVERSITY (US) 2011-06-23 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 (7 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-20120108614-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELANE, CASP3, MMP8 RXFP1 3119/4885TRPA1 123/4885CYP1A2 1483/4885
US-20180133170-A1 METHODS AND COMPOSITIONS FOR TREATING DISORDERS TRPA1, TRPV1, TRPV3 RXFP1 1374/4885TRPA1 1/4885CYP1A2 1369/4885
US-20110151018-A1 METHODS OF INSECT CONTROL TRPA1, TRPV1, TRPV2 RXFP1 2802/4885TRPA1 1/4885CYP1A2 3278/4885
US-20130303521-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELANE, CASP3, MMP8 RXFP1 3119/4885TRPA1 123/4885CYP1A2 1483/4885
US-20130165427-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELANE, CASP3, MMP8 RXFP1 3119/4885TRPA1 123/4885CYP1A2 1483/4885
US-20190194202-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES ELANE, CASP3, MMP8 RXFP1 3119/4885TRPA1 123/4885CYP1A2 1483/4885
US-20130059869-A1 METHODS AND COMPOSITIONS FOR TREATING DISORDERS TRPA1, TRPV1, TRPV3 RXFP1 1374/4885TRPA1 1/4885CYP1A2 1369/4885

“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.