SCHEMBL17801696

SCHEMBL17801696

O=C(Nc1ccc(Br)cc1F)c1cccnc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 1.00
ABCB1 P08183 2/20 0.70
HDAC1 Q13547 3/20 0.57
HDAC3 O15379 1/20 0.57
HDAC2 Q92769 1/20 0.57
NPC1 O15118 3/20 0.56
RAB9A P51151 3/20 0.56
SMN1; SMN2 Q16637 2/20 0.56
LMNA P02545 2/20 0.56
MAPT P10636 1/20 0.56
NFKB1 P19838 1/20 0.56
NFKB2 Q00653 1/20 0.56
RELA Q04206 1/20 0.56
L3MBTL1 Q9Y468 1/20 0.54
KMT2A Q03164 1/20 0.54
HDAC6 Q9UBN7 1/20 0.53
HIF1A Q16665 1/20 0.52
KCNMA1 Q12791 1/20 0.52

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
SCHEMBL14062228 0.86 GAA (0.76) GAAABCB1HDAC1HDAC3HDAC2
SCHEMBL29393380 0.86 GAA (0.76) GAAABCB1HDAC1HDAC3HDAC2
SCHEMBL17801687 0.85 GAA (0.74) GAAABCB1HDAC1HDAC3HDAC2
SCHEMBL17801690 0.84 GAA (0.72) GAAABCB1NPC1RAB9ASMN1; SMN2
SCHEMBL19608699 0.84 GAA (0.72) GAAABCB1HDAC1HDAC3HDAC2
SCHEMBL28702824 0.83 GAA (0.71) GAAABCB1HDAC1HDAC3HDAC2
SCHEMBL2898181 0.83 GAA (0.70) GAAABCB1HDAC1NPC1RAB9A
SCHEMBL8209151 0.83 GAA (0.70) GAAABCB1HDAC1HDAC3HDAC2
SCHEMBL6175231 0.81 HDAC3 (0.73) GAAABCB1HDAC1HDAC3HDAC2
SCHEMBL28820749 0.81 HDAC1 (0.69) GAAHDAC1HDAC3HDAC2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170325459-A1 BICYCLIC COMPOUNDS AS PEST CONTROL AGENTS BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2017-11-16 US disclosed
US-20170325459-A1 BICYCLIC COMPOUNDS AS PEST CONTROL AGENTS BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2017-11-16 US disclosed
US-20170325459-A1 BICYCLIC COMPOUNDS AS PEST CONTROL AGENTS BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2017-11-16 US disclosed
EP-3227283-A1 BICYCLIC COMPOUNDS AS PEST CONTROL AGENTS Bayer CropScience AG (DE) 2017-10-11 EP disclosed
WO-2016087371-A1 BICYCLIC COMPOUNDS AS PEST CONTROL AGENTS BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2016-06-09 WO disclosed
WO-2016087371-A1 BICYCLIC COMPOUNDS AS PEST CONTROL AGENTS BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2016-06-09 WO 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-20170325459-A1 BICYCLIC COMPOUNDS AS PEST CONTROL AGENTS DDT, BCHE, BAK1 GAA 2397/4885ABCB1 2710/4885HDAC1 441/4885

“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.