SCHEMBL16045928

SCHEMBL16045928

O=[N+]([O-])c1cccc(OCC2CC2)c1Br

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.45
RAB9A P51151 2/20 0.45
RECQL P46063 2/20 0.45
TLR4 O00206 2/20 0.42
TLR2 O60603 2/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
SIGMAR1 Q99720 1/20 0.40
ALDH1A1 P00352 4/20 0.39
RIPK1 Q13546 1/20 0.39
TDP1 Q9NUW8 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
HPGD P15428 1/20 0.39
GAA P10253 1/20 0.39
MAPK1 P28482 2/20 0.38
GBA1 P04062 1/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
HTT P42858 1/20 0.38
MAPT P10636 1/20 0.37
LTA4H P09960 1/20 0.37

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
SCHEMBL3803035 0.84 NPC1 (0.64) NPC1RAB9ARECQLSMN1; SMN2ALDH1A1
SCHEMBL10502417 0.84 RECQL (0.46) NPC1RAB9ARECQLTLR4TLR2
SCHEMBL27806364 0.80 NPC1 (0.43) NPC1RAB9ARECQLTLR4TLR2
SCHEMBL15067676 0.80 SIGMAR1 (0.41) NPC1RAB9ATLR4TLR2SMN1; SMN2
SCHEMBL1340780 0.79 NPC1 (0.60) NPC1RAB9ARECQLSMN1; SMN2ALDH1A1
SCHEMBL29254173 0.78 ALDH1A1 (0.57) NPC1RAB9ARECQLSMN1; SMN2ALDH1A1
SCHEMBL17583844 0.78 TLR4 (0.56) NPC1RAB9ATLR4TLR2SMN1; SMN2
SCHEMBL17583842 0.78 TLR4 (0.56) NPC1RAB9ATLR4TLR2SMN1; SMN2
SCHEMBL19174691 0.77 SIGMAR1 (0.40) NPC1RAB9ARECQLTLR4TLR2
SCHEMBL9504313 0.76 TDP1 (0.47) NPC1RAB9ARECQLTLR4TLR2

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
US-20160237084-A1 DIHYDRO-PYRROLOPYRIDINONE INHIBITORS ABBVIE INC (US) 2016-08-18 US disclosed
US-9321764-B2 Dihydro-pyrrolopyridinone inhibitors ABBVIE INC. (US) 2016-04-26 US disclosed
EP-2970276-A1 DIHYDRO-PYRROLOPYRIDINONE BROMODOMAIN INHIBITORS AbbVie Inc. (US) 2016-01-20 EP disclosed
WO-2014165143-A1 DIHYDRO-PYRROLOPYRIDINONE BROMODOMAIN INHIBITORS ABBVIE INC. (US) 2014-10-09 WO disclosed
US-20140275026-A1 DIHYDRO-PYRROLOPYRIDINONE INHIBITORS ABBVIE INC. 2014-09-18 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-20160237084-A1 DIHYDRO-PYRROLOPYRIDINONE INHIBITORS DPYD, QDPR, DHFR NPC1 2285/4885RAB9A 1352/4885RECQL 195/4885
US-20140275026-A1 DIHYDRO-PYRROLOPYRIDINONE INHIBITORS DPYD, QDPR, DHFR NPC1 2285/4885RAB9A 1352/4885RECQL 195/4885

“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.