SCHEMBL21171997

SCHEMBL21171997

O=C(OCCCP(=O)(O)O)OCc1ccc2ccccc2c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.40
SLC1A3 P43003 1/20 0.40
SLC1A2 P43004 1/20 0.40
SLC1A1 P43005 1/20 0.40
CETP P11597 1/20 0.40
TACR1 P25103 1/20 0.40
MME P08473 1/20 0.38
RAB9A P51151 1/20 0.38
NPC1 O15118 1/20 0.38
MAPT P10636 1/20 0.38
TGM2 P21980 1/20 0.37
ALOX5 P09917 2/20 0.37
HDAC1 Q13547 2/20 0.36
HDAC8 Q9BY41 2/20 0.36
S1PR3 Q99500 1/20 0.36
MC4R P32245 1/20 0.36
MC3R P41968 1/20 0.36
REN P00797 1/20 0.36
HDAC3 O15379 1/20 0.36
HDAC4 P56524 1/20 0.36

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
SCHEMBL21171907 0.83 S1PR3 (0.46) CYP1A2SLC1A3SLC1A2SLC1A1CETP
SCHEMBL21172154 0.83 CETP (0.47) CETPS1PR3
SCHEMBL21171795 0.83 FNTA (0.43) CYP1A2SLC1A3SLC1A2SLC1A1TACR1
SCHEMBL21171902 0.83 MC4R (0.42) CYP1A2CETPMMEALOX5HDAC1
SCHEMBL21171739 0.83 KDR (0.40) RAB9ANPC1MAPTHDAC1HDAC8
SCHEMBL21533733 0.80 TGM2 (0.49) MAPTTGM2HDAC1HDAC8
SCHEMBL24486727 0.79 CETP (0.49) CETPS1PR3
SCHEMBL6519797 0.78 SLC1A3 (0.48) CYP1A2SLC1A3SLC1A2SLC1A1TACR1
SCHEMBL21171901 0.77 SCN1A (0.46) CYP1A2HDAC1HDAC8HDAC3HDAC2
SCHEMBL21171732 0.76 SLC1A3 (0.42) CYP1A2SLC1A3SLC1A2SLC1A1TACR1

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 4 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

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 CYP1A2 2545/4885SLC1A3 2679/4885SLC1A2 2869/4885
US-11061023-B2 Fluorescence tagging of glycans and other biomolecules through reductive amination for enhanced MS signals FUT5, FUT6, OGT CYP1A2 2545/4885SLC1A3 2679/4885SLC1A2 2869/4885

“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.