SCHEMBL3817577

SCHEMBL3817577

CCN(CC)CCOCCc1ccc2ccccc2c1

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.50
CYP1A2 P05177 2/20 0.47
CYP2A6 P11509 1/20 0.47
LTA4H P09960 1/20 0.47
CYP2D6 P10635 1/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47
HTT P42858 1/20 0.47
BIRC5 O15392 1/20 0.46
BCHE P06276 3/20 0.45
KDM4E B2RXH2 3/20 0.44
HRH3 Q9Y5N1 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
ADRB2 P07550 1/20 0.42
TSHR P16473 1/20 0.41
CHRM2 P08172 1/20 0.41
CHRM1 P11229 1/20 0.41

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
Oxalic Acid SCHEMBL3807723 0.92 KDM4E (0.49) SIGMAR1CYP1A2LTA4HCYP2D6CYP2C9
SCHEMBL3811751 0.84 SIGMAR1 (0.57) SIGMAR1CYP1A2CYP2A6LTA4HBCHE
SCHEMBL29546077 0.83 CYP1A2 (0.54) SIGMAR1CYP1A2CYP2A6KDM4EHRH3
SCHEMBL869422 0.83 CYP1A2 (0.54) SIGMAR1CYP1A2CYP2A6KDM4EHRH3
Hydrochloric Acid SCHEMBL3809931 0.83 SIGMAR1 (0.55) SIGMAR1CYP1A2CYP2A6LTA4HBCHE
SCHEMBL11050149 0.82 CYP1A2 (0.55) SIGMAR1CYP1A2CYP2A6BCHEKDM4E
SCHEMBL3810712 0.81 BIRC5 (0.43) CYP1A2LTA4HCYP2D6CYP2C9CYP2C19
SCHEMBL24486783 0.80 CHRM2 (0.56) SIGMAR1CYP1A2LTA4HCYP2D6CYP2C9
SCHEMBL2093537 0.80 CYP1A2 (0.57) SIGMAR1CYP1A2CYP2A6BCHEKDM4E
SCHEMBL21171698 0.79 MYC (0.42) CYP1A2LTA4HCYP2D6CYP2C9CYP2C19

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-11353461-B2 Methods of enhancing MS detection of tagged glycans WATERS TECHNOLOGIES CORPORATION (US) 2022-06-07 US disclosed
US-11061023-B2 Fluorescence tagging of glycans and other biomolecules through reductive amination for enhanced MS signals WATERS TECHNOLOGIES CORPORATION (US) 2021-07-13 US disclosed
US-20190331669-A1 FLUORESCENCE TAGGING OF GLYCANS AND OTHER BIOMOLECULES THROUGH REDUCTIVE AMINATION FOR ENHANCED MS SIGNALS WATERS TECHNOLOGIES CORPORATION (US) 2019-10-31 US disclosed
US-20190219587-A1 METHODS OF ENHANCING MS DETECTION OF TAGGED GLYCANS WATERS TECHNOLOGIES CORPORATION 2019-07-18 US disclosed
EP-1186594-B1 N-ALKOXYALKYL-N,N-DIALKYLAMINE DERIVATIVES OR SALTS THEREOF, AND REMEDIES FOR NERVE DEGENERATION DISEASES CONTAINING THE SAME TOYAMA CHEMICAL CO LTD (JP) 2009-08-05 EP disclosed
US-6797726-B1 N-alkoxyalkyl-N,N-dialkylamine derivatives or salts thereof, and remedies for nerve degeneration diseases containing the same TOYAMA CHEMICAL CO., LTD. (JP) 2004-09-28 US disclosed
EP-1186594-A1 N-ALKOXYALKYL-N,N-DIALKYLAMINE DERIVATIVES OR SALTS THEREOF, AND REMEDIES FOR NERVE DEGENERATION DISEASES CONTAINING THE SAME TOYAMA CHEMICAL CO., LTD. (JP) 2002-03-13 EP 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 (2 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-20190331669-A1 FLUORESCENCE TAGGING OF GLYCANS AND OTHER BIOMOLECULES THROUGH REDUCTIVE AMINATION FOR ENHANCED MS SIGNALS FUT5, FUT6, OGT SIGMAR1 3554/4885CYP1A2 2545/4885CYP2A6 1761/4885
US-11061023-B2 Fluorescence tagging of glycans and other biomolecules through reductive amination for enhanced MS signals FUT5, FUT6, OGT SIGMAR1 3554/4885CYP1A2 2545/4885CYP2A6 1761/4885

“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.