SCHEMBL2995052

SCHEMBL2995052

COC(=O)c1ccc2[nH]cc(C3(C#N)CCC3)c2c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR84 Q9NQS5 1/20 0.47
MTNR1A P48039 5/20 0.44
MTNR1B P49286 5/20 0.44
HTR7 P34969 1/20 0.41
HTR6 P50406 1/20 0.41
NPC1 O15118 2/20 0.41
ATP4A P20648 1/20 0.41
ATP4B P51164 1/20 0.41
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
HPGD P15428 1/20 0.41
HSD17B10 Q99714 1/20 0.41
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
ATM Q13315 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
HCRTR1 O43613 1/20 0.40
HCRTR2 O43614 1/20 0.40
NR4A2 P43354 1/20 0.40
RAB9A P51151 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
SCHEMBL2998495 0.80 MTNR1A (0.55) GPR84MTNR1AMTNR1BHTR7HTR6
SCHEMBL13248583 0.76 MTNR1B (0.45) MTNR1AMTNR1B
SCHEMBL6599204 0.75 GPR84 (0.55) GPR84HTR7HTR6NPC1KDM4E
SCHEMBL2999443 0.72 GPR84 (0.65) GPR84HTR7HTR6NPC1MEN1
SCHEMBL14120820 0.71 GPR84 (0.60) GPR84HTR7HTR6NPC1KDM4E
SCHEMBL27365216 0.71 NR4A2 (0.72) GPR84HTR7HTR6NPC1KDM4E
SCHEMBL2515106 0.71 BDKRB1 (0.48) NPC1KDM4EALDH1A1MEN1KMT2A
SCHEMBL17761178 0.71 LMNA (0.44) NPC1KDM4EALDH1A1HPGDHSD17B10
SCHEMBL2995980 0.70 HTR6 (0.38) HTR6NPC1KDM4EALDH1A1HPGD
SCHEMBL9695857 0.70 ALDH1A1 (0.62) NPC1KDM4EALDH1A1MEN1KMT2A

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
US-20100190773-A1 Anti-Cytokine Heterocyclic Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-07-29 US disclosed
US-20100190773-A1 Anti-Cytokine Heterocyclic Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-07-29 US disclosed
US-20100190773-A1 Anti-Cytokine Heterocyclic Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-07-29 US disclosed
US-20060276496-A1 Anti-Cytokine Heterocyclic Compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2006-12-07 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-20060276496-A1 Anti-Cytokine Heterocyclic Compounds MAPKAPK2, MAP4K2, MAP3K2 GPR84 2925/4885MTNR1A 3533/4885MTNR1B 3105/4885
US-20100190773-A1 Anti-Cytokine Heterocyclic Compounds MAPKAPK2, MAP4K2, MAP3K2 GPR84 2925/4885MTNR1A 3533/4885MTNR1B 3105/4885

“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.