SCHEMBL17645256

SCHEMBL17645256

COc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1

nearest known ligand 0.58

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 14/20 0.58
CNR2 P34972 3/20 0.56
KDM4E B2RXH2 1/20 0.54
MEN1 O00255 1/20 0.54
CYP1A2 P05177 1/20 0.54
CYP2D6 P10635 1/20 0.54
MAPT P10636 1/20 0.54
CYP2C9 P11712 1/20 0.54
ALOX15 P16050 1/20 0.54
CYP2C19 P33261 1/20 0.54
KMT2A Q03164 1/20 0.54
TDP1 Q9NUW8 1/20 0.54
GPR55 Q9Y2T6 1/20 0.54

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
SCHEMBL17645204 0.93 CNR1 (0.68) CNR1CNR2CYP2C9GPR55
SCHEMBL31528996 0.93 CNR1 (0.59) CNR1CNR2KDM4EMEN1CYP1A2
SCHEMBL31529047 0.92 CNR1 (0.69) CNR1CNR2KDM4EMEN1CYP1A2
SCHEMBL17645293 0.92 CNR1 (0.69) CNR1CNR2KDM4EMEN1CYP1A2
SCHEMBL31529005 0.92 CNR1 (0.58) CNR1CNR2KDM4EMEN1CYP1A2
SCHEMBL17645307 0.91 CNR1 (0.66) CNR1CNR2CYP2C9GPR55
SCHEMBL17645415 0.91 CNR1 (0.59) CNR1CNR2CYP2C9GPR55
SCHEMBL31528991 0.89 CNR1 (0.56) CNR1CNR2KDM4EMEN1CYP1A2
SCHEMBL31528970 0.88 CNR2 (0.67) CNR1CNR2KDM4EMEN1CYP1A2
SCHEMBL31529033 0.88 CNR1 (0.56) CNR1CNR2KDM4EMEN1CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10053444-B2 Cannabinergic nitrate esters and related analogs UNIVERSITY OF CONNECTICUT (US) 2018-08-21 US disclosed
US-20170001980-A9 Novel Cannabinergic Nitrate Esters and Related Analogs UNIVERSITY OF CONNECTICUT 2017-01-05 US disclosed
US-20160096822-A1 Novel Cannabinergic Nitrate Esters and Related Analogs MAKRIYANNIS ALEXANDROS (US) 2016-04-07 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-10053444-B2 Cannabinergic nitrate esters and related analogs CNR2, CNR1, NOS3 CNR1 2/4885CNR2 1/4885KDM4E 3529/4885
US-20160096822-A1 Novel Cannabinergic Nitrate Esters and Related Analogs CNR2, CNR1, CHRNB4 CNR1 2/4885CNR2 1/4885KDM4E 3809/4885
US-20170001980-A9 Novel Cannabinergic Nitrate Esters and Related Analogs CNR2, CNR1, CHRNB4 CNR1 2/4885CNR2 1/4885KDM4E 3809/4885

“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.