SCHEMBL21171772

SCHEMBL21171772

N=C(N)NCCCOCc1cc(=O)oc2ccccc12

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.42
▸ RECQL P46063 1/20 0.41
▸ HSD17B3 P37058 3/20 0.40
▸ NQO1 P15559 1/20 0.40
▸ CYP1A2 P05177 1/20 0.39
▸ CYP3A4 P08684 1/20 0.39
▸ CYP2C9 P11712 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ KCNA3 P22001 1/20 0.39
▸ CA12 O43570 1/20 0.39
▸ CA1 P00915 1/20 0.39
▸ CA9 Q16790 1/20 0.39
▸ HPGD P15428 3/20 0.38
▸ NPC1 O15118 2/20 0.38
▸ USP2 O75604 2/20 0.38
▸ MAPT P10636 2/20 0.38
▸ HSD17B10 Q99714 2/20 0.38
▸ KDM4E B2RXH2 2/20 0.38
▸ LMNA P02545 1/20 0.38
▸ TP53 P04637 1/20 0.38

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
SCHEMBL24820151 0.87 NPC1 (0.42) ALDH1A1RECQLHPGDNPC1USP2
SCHEMBL24487124 0.84 ALDH1A1 (0.43) ALDH1A1RECQLCYP1A2CYP3A4CYP2C9
SCHEMBL3918141 0.82 KCNA3 (0.60) KCNA3CA12CA1CA9CYP19A1
SCHEMBL21171972 0.81 ALDH1A1 (0.43) ALDH1A1RECQLHSD17B3NQO1CYP1A2
SCHEMBL24820011 0.81 RECQL (0.43) ALDH1A1RECQLHSD17B3NQO1CYP1A2
SCHEMBL21171750 0.81 ACHE (0.48) ALDH1A1RECQLNQO1CYP1A2CYP3A4
SCHEMBL24486990 0.80 NQO1 (0.42) ALDH1A1RECQLHSD17B3NQO1KCNA3
SCHEMBL3918098 0.79 KCNA3 (0.57) KCNA3CA12CA1CA9CYP19A1
SCHEMBL21533758 0.79 KDM4E (0.45) ALDH1A1RECQLNQO1KCNA3HPGD
SCHEMBL24486988 0.77 KMT2A (0.44) ALDH1A1HSD17B3NQO1CA12CA1

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-11352325-B2 Rapid fluorescence tagging of glycans and other biomolecules with enhanced MS signals WATERS TECHNOLOGIES CORPORATION (US) 2022-06-07 — — US disclosed
US-11353461-B2 Methods of enhancing MS detection of tagged glycans WATERS TECHNOLOGIES CORPORATION (US) 2022-06-07 — — 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 (1 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-11352325-B2 Rapid fluorescence tagging of glycans and other biomolecules with enhanced MS signals FUT5, FUT6, ST3GAL3 ALDH1A1 1650/4885RECQL 2746/4885HSD17B3 3936/4885

“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.

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