SCHEMBL21461681

SCHEMBL21461681

COC(=O)CCN(CCC(=O)OC)CCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 9/20 0.53
MAPT P10636 2/20 0.50
BMP1 P13497 1/20 0.49
TSHR P16473 1/20 0.47
RAB9A P51151 1/20 0.47
ALDH1A1 P00352 1/20 0.45
PTGS2 P35354 1/20 0.44

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
SCHEMBL21461680 0.86 KCNH2 (0.47) KCNH2MAPTBMP1RAB9AALDH1A1
SCHEMBL1350027 0.85 MAPT (0.57) KCNH2MAPTTSHRRAB9AALDH1A1
SCHEMBL1350599 0.82 MAPT (0.55) KCNH2MAPTTSHRRAB9AALDH1A1
SCHEMBL22838351 0.79 CA12 (0.54) ALDH1A1
SCHEMBL6998726 0.78 BMP1 (0.81) BMP1
SCHEMBL3534499 0.77 KCNH2 (0.53) KCNH2MAPTBMP1TSHRRAB9A
SCHEMBL10533251 0.77 NR1D1 (0.57) KCNH2MAPTTSHRRAB9AALDH1A1
SCHEMBL1744533 0.76 MAOB (0.64) KCNH2MAPTALDH1A1PTGS2
SCHEMBL3157762 0.76 KCNH2 (0.71) KCNH2TSHR
SCHEMBL9628232 0.76 KCNH2 (0.76) KCNH2TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10806140-B2 Antimicrobial compound PHYSICAL SCIENCES, INC. (US) 2020-10-20 US disclosed
US-20190313641-A1 ANTIMICROBIAL COMPOUND PHYSICAL SCIENCES, INC. 2019-10-17 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-20190313641-A1 ANTIMICROBIAL COMPOUND NOD2, FPR1, NOD1 KCNH2 2629/4885MAPT 3792/4885BMP1 1702/4885
US-10806140-B2 Antimicrobial compound FPR1, NOD1, NOS1 KCNH2 2662/4885MAPT 3771/4885BMP1 1067/4885

“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.