SCHEMBL21461680

SCHEMBL21461680

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

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 2/20 0.47
ALDH1A1 P00352 3/20 0.45
ADRA1D P25100 2/20 0.45
ADRA1A P35348 2/20 0.45
ADRA1B P35368 1/20 0.45
GAA P10253 1/20 0.45
BMP1 P13497 1/20 0.44
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA4 P22748 1/20 0.42
CA5A P35218 1/20 0.42
CA7 P43166 1/20 0.42
CA9 Q16790 1/20 0.42
CA14 Q9ULX7 1/20 0.42
MAPT P10636 2/20 0.42
RAB9A P51151 1/20 0.42
TMEM97 Q5BJF2 1/20 0.41
SIGMAR1 Q99720 1/20 0.41
LMNA P02545 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
SCHEMBL21461681 0.86 KCNH2 (0.53) KCNH2ALDH1A1BMP1MAPTRAB9A
SCHEMBL21461679 0.82 CA1 (0.49) KCNH2ALDH1A1ADRA1DADRA1AADRA1B
SCHEMBL21461683 0.78 CA12 (0.48) KCNH2ALDH1A1ADRA1DADRA1AADRA1B
SCHEMBL13232030 0.74 TSHR (0.44) ALDH1A1GAACA12CA14SMN1; SMN2
SCHEMBL1350599 0.73 MAPT (0.55) KCNH2ALDH1A1MAPTRAB9A
SCHEMBL1350027 0.73 MAPT (0.57) KCNH2ALDH1A1MAPTRAB9A
Hydrochloric Acid SCHEMBL21461678 0.72 KCNH2 (0.44) KCNH2ALDH1A1BMP1CA12CA1
Hydrochloric Acid SCHEMBL21461677 0.72 KCNH2 (0.44) KCNH2ALDH1A1BMP1CA12CA1
SCHEMBL9149818 0.72 TMEM97 (0.59) KCNH2ALDH1A1MAPTRAB9ATMEM97
SCHEMBL16572325 0.71 KCNH2 (0.48) KCNH2ALDH1A1CA1CA2MAPT

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 2629/4885ALDH1A1 4048/4885ADRA1D 3357/4885
US-10806140-B2 Antimicrobial compound FPR1, NOD1, NOS1 KCNH2 2662/4885ALDH1A1 3563/4885ADRA1D 2293/4885

“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.