SCHEMBL2720195

SCHEMBL2720195

CC(=O)OC(C)c1c(Br)c2ccccc2c[n+]1[O-]

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NCEH1 Q6PIU2 4/20 0.38
SMN1; SMN2 Q16637 2/20 0.33
NPC1 O15118 1/20 0.33
MAPT P10636 1/20 0.33
RAB9A P51151 1/20 0.33
TP53 P04637 1/20 0.32
MAPK1 P28482 1/20 0.32
CASP1 P29466 1/20 0.32
CASP7 P55210 1/20 0.32
POLB P06746 1/20 0.31
HPGD P15428 1/20 0.31
MMP12 P39900 1/20 0.30
LMNA P02545 1/20 0.30
PRNP P04156 1/20 0.30
RXFP1 Q9HBX9 1/20 0.30
ALDH1A1 P00352 1/20 0.30
CYP3A4 P08684 1/20 0.30

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
SCHEMBL2720285 0.79 NCEH1 (0.38) NCEH1POLB
SCHEMBL15445446 0.78 POLB (0.35) NCEH1POLB
SCHEMBL30121106 0.78 POLB (0.35) NCEH1POLB
SCHEMBL2729617 0.70 TDP1 (0.38) NPC1TP53MAPK1CASP1CASP7
SCHEMBL2720197 0.70 RAD52 (0.46) NCEH1SMN1; SMN2NPC1MAPTRAB9A
SCHEMBL7515731 0.66 ALDH1A1 (0.44) MAPTHPGDLMNAALDH1A1
SCHEMBL29853852 0.66 ALDH1A1 (0.43) NCEH1MAPTTP53MAPK1HPGD
SCHEMBL4648011 0.66 ALDH1A1 (0.43) NCEH1MAPTTP53MAPK1HPGD
SCHEMBL4091324 0.65 NCEH1 (0.38) NCEH1SMN1; SMN2NPC1MAPTRAB9A
SCHEMBL218138 0.62 HTT (0.45) MMP12ALDH1A1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140031355-A1 HETEROCYCLIC COMPOUNDS AND THEIR USES AMGEN INC. (US) 2014-01-30 US disclosed
EP-2635565-A1 5 -CYANO-4, 6 -DIAMINOPYRIMIDINE OR 6 -AMINOPURINE DERIVATIVES AS PI3K- DELTA INHIBITORS Amgen Inc. (US) 2013-09-11 EP disclosed
WO-2012061696-A1 5 -CYANO-4, 6 -DIAMINOPYRIMIDINE OR 6 -AMINOPURINE DERIVATIVES AS PI3K- DELTA INHIBITORS AMGEN INC. (US) 2012-05-10 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-20140031355-A1 HETEROCYCLIC COMPOUNDS AND THEIR USES MCL1, SSB, MALT1 NCEH1 3780/4885SMN1; SMN2 385/4885NPC1 4590/4885

“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.