SCHEMBL21461683

SCHEMBL21461683

O=C(CCN(CCC(=O)NCCCNC(=O)NCCCl)CCc1ccc([N+](=O)[O-])cc1)NCCCNC(=O)NCCCl

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.48
CA1 P00915 1/20 0.48
CA2 P00918 1/20 0.48
CA4 P22748 1/20 0.48
CA5A P35218 1/20 0.48
CA7 P43166 1/20 0.48
CA9 Q16790 1/20 0.48
CA14 Q9ULX7 1/20 0.48
CNR1 P21554 1/20 0.45
KCNH2 Q12809 2/20 0.42
HDAC1 Q13547 1/20 0.40
ALDH1A1 P00352 1/20 0.40
APOBEC3A P31941 1/20 0.40
APOBEC3G Q9HC16 1/20 0.40
BMP1 P13497 1/20 0.40
POLB P06746 1/20 0.40
HTT P42858 1/20 0.40
ADRA1D P25100 1/20 0.39
ADRA1A P35348 1/20 0.39
ADRA1B P35368 1/20 0.39

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
SCHEMBL21461679 0.84 CA1 (0.49) CA12CA1CA2CA4CA5A
Hydrochloric Acid SCHEMBL21461678 0.80 KCNH2 (0.44) CA12CA1CA2CA4CA5A
Hydrochloric Acid SCHEMBL21461677 0.80 KCNH2 (0.44) CA12CA1CA2CA4CA5A
SCHEMBL21461680 0.78 KCNH2 (0.47) CA12CA1CA2CA4CA5A
SCHEMBL4274526 0.74 KCNH2 (0.56) KCNH2
SCHEMBL1395699 0.71 CNR1 (0.60) CNR1ALDH1A1HTTNPC1RAB9A
SCHEMBL21461681 0.71 KCNH2 (0.53) KCNH2ALDH1A1BMP1RAB9AMAPT
SCHEMBL11224190 0.69 ALDH1A1 (0.61) CA12CA1CA2CA4CA5A
SCHEMBL9059825 0.69 TSHR (0.60) CA12CA1CA2CA4CA5A
SCHEMBL5683485 0.69 CNR1 (0.69) CA12CA1CA2CA4CA5A

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 CA12 4064/4885CA1 4180/4885CA2 3718/4885
US-10806140-B2 Antimicrobial compound FPR1, NOD1, NOS1 CA12 4420/4885CA1 4327/4885CA2 3974/4885

“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.