SCHEMBL3464987

SCHEMBL3464987

CC[C@H](N)c1ccnc(C(C)=O)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.41
ROCK1 Q13464 1/20 0.36
MAPT P10636 2/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
SLC6A4 P31645 1/20 0.35
AKR1C3 P42330 1/20 0.33
AKR1C2 P52895 1/20 0.33
KDM4E B2RXH2 4/20 0.33
KDM6B O15054 1/20 0.33
TET3 O43151 1/20 0.33
KDM4A O75164 1/20 0.33
BBOX1 O75936 1/20 0.33
KDM5A P29375 1/20 0.33
KDM5C P41229 1/20 0.33
ASPH Q12797 1/20 0.33
KDM4D Q6B0I6 1/20 0.33
TET2 Q6N021 1/20 0.33
ALKBH5 Q6P6C2 1/20 0.33
KDM7A Q6ZMT4 1/20 0.33
KDM8 Q8N371 1/20 0.33

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
SCHEMBL568385 0.87 OPRM1 (0.38) ALDH1A1ROCK1MAPTL3MBTL1SLC6A4
SCHEMBL9298319 0.81 ALDH1A1 (0.44) ALDH1A1MAPTL3MBTL1SLC6A4KDM4E
SCHEMBL6169475 0.78 ALDH1A1 (0.47) ALDH1A1MAPTKDM4EKDM6BTET3
SCHEMBL568452 0.76 ROCK1 (0.34) ALDH1A1ROCK1MAPTL3MBTL1SLC6A4
SCHEMBL3465311 0.74 UHRF1 (0.43) ROCK1SLC6A4KDM4E
SCHEMBL30953432 0.74 NOS1 (0.50) ROCK1SLC6A4KDM4E
SCHEMBL3465650 0.73 ROCK1 (0.38) ROCK1SLC6A4KDM4EGRIN3BGRIN1
SCHEMBL3465008 0.73 ROCK1 (0.39) ROCK1SLC6A4SMN1; SMN2GRIN1
SCHEMBL2398802 0.73 ROCK1 (0.39) ROCK1SLC6A4SMN1; SMN2GRIN1
SCHEMBL3465343 0.73 LOX (0.44) ROCK1SLC6A4AKR1C3AKR1C2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2346868-B1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2016-01-27 EP disclosed
US-8338610-B2 Pyridinyl compounds useful as intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-25 US disclosed
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-31 US disclosed
US-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-15 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-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists CCR1, CCR3, CCR4 ALDH1A1 523/4885ROCK1 2503/4885MAPT 4650/4885
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates CCR1, CCRL2, CCR4 ALDH1A1 268/4885ROCK1 2680/4885MAPT 4278/4885

“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.