SCHEMBL17457720

SCHEMBL17457720

O=C(CN1CCNCC1)NC1Cc2cccc(C(=O)O)c2OB1O

nearest known ligand 0.57

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 3/20 0.38
▸ CHRM5 P08912 2/20 0.38
▸ CHRM3 P20309 2/20 0.38
▸ ABCC1 P33527 1/20 0.35
▸ KHK P50053 1/20 0.32
▸ JAK3 P52333 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.32
▸ ALDH1A1 P00352 1/20 0.32
▸ MAPT P10636 1/20 0.32
▸ NPFFR1 Q9GZQ6 1/20 0.31
▸ NPFFR2 Q9Y5X5 1/20 0.31

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
SCHEMBL16119427 1.00 SIGMAR1 (0.38) SIGMAR1CHRM5CHRM3ABCC1KHK
SCHEMBL17457735 0.96 CHRM5 (0.38) SIGMAR1CHRM5CHRM3ABCC1KDM4E
SCHEMBL17465733 0.96 CHRM5 (0.38) SIGMAR1CHRM5CHRM3ABCC1KDM4E
SCHEMBL17457715 0.90 SMYD3 (0.39) ABCC1KHKKDM4EALDH1A1
SCHEMBL16119468 0.90 SMYD3 (0.39) ABCC1KHKKDM4EALDH1A1
SCHEMBL17465753 0.90 ALDH1A1 (0.34) KDM4EALDH1A1MAPT
SCHEMBL16100502 0.90 ALDH1A1 (0.34) KDM4EALDH1A1MAPT
SCHEMBL17465696 0.88 ALDH1A1 (0.35) KDM4EALDH1A1MAPT
SCHEMBL16100710 0.88 ALDH1A1 (0.35) KDM4EALDH1A1MAPT
SCHEMBL21698365 0.88 ABCC1 (0.32) SIGMAR1CHRM5CHRM3ABCC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2970340-B1 BETA-LACTAMASE INHIBITORS VENATORX PHARMACEUTICALS INC (US) 2020-02-12 — — EP disclosed
US-10294248-B2 Beta-lactamase inhibitors VenatoRx Pharmaceuticals, Inc. (US) 2019-05-21 — — US disclosed
US-20180273552-A1 BETA-LACTAMASE INHIBITORS NATIONAL INSTITUTES OF HEALTH 2018-09-27 — — US disclosed
US-9944658-B2 Beta-lactamase inhibitors VenatoRx Pharmaceuticals, Inc. (US) 2018-04-17 — — US disclosed
US-20160024121-A1 BETA-LACTAMASE INHIBITORS VenatoRx Pharmaceuticals, Inc. 2016-01-28 — — 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-20180273552-A1 BETA-LACTAMASE INHIBITORS MGAM, GAA, LCT SIGMAR1 3058/4885CHRM5 4213/4885CHRM3 4549/4885
US-10294248-B2 Beta-lactamase inhibitors MGAM, GAA, LCT SIGMAR1 3058/4885CHRM5 4213/4885CHRM3 4549/4885
US-20160024121-A1 BETA-LACTAMASE INHIBITORS MGAM, GAA, LCT SIGMAR1 3058/4885CHRM5 4213/4885CHRM3 4549/4885

“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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