SCHEMBL12413755

SCHEMBL12413755

CC(C)Cn1cccc2ncnc1-2

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 2/20 0.43
POLB P06746 2/20 0.37
BRD4 O60885 1/20 0.35
RPS6KB1 P23443 2/20 0.35
PRKACA P17612 1/20 0.35
TLR7 Q9NYK1 4/20 0.35
LMNA P02545 2/20 0.33
HRH2 P25021 1/20 0.33
ADRA1D P25100 1/20 0.33
HTR2A P28223 1/20 0.33
ADORA2A P29274 1/20 0.33
ADRA1A P35348 1/20 0.33
NUDT1 P36639 1/20 0.33
HTR2B P41595 1/20 0.33
PDE4D Q08499 1/20 0.33
KCNH2 Q12809 1/20 0.33
KDM4E B2RXH2 1/20 0.33
GSK3B P49841 1/20 0.32
TEK Q02763 1/20 0.31
CYP1A2 P05177 2/20 0.31

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
SCHEMBL13004006 0.79 LTA4H (0.47) LTA4HLMNAADORA2AADRA1ACYP1A2
SCHEMBL21672734 0.76 LTA4H (0.37) LTA4HLMNAADORA2ACYP1A2TDP1
SCHEMBL11922544 0.74 BRD4 (0.47) POLBBRD4RPS6KB1PRKACATLR7
SCHEMBL4686019 0.72 KDM4E (0.38) POLBBRD4RPS6KB1PRKACATLR7
SCHEMBL8878534 0.71 LTA4H (0.43) LTA4HPOLBKDM4ECYP3A4MAPT
SCHEMBL24017983 0.71 LTA4H (0.42) LTA4HPOLBBRD4LMNAHTR2A
SCHEMBL1141071 0.67 LTA4H (0.39) LTA4HLMNACYP1A2TDP1CYP3A4
SCHEMBL1347693 0.67 NPC1 (0.39) LTA4HLMNACYP1A2TDP1CYP3A4
SCHEMBL9295103 0.67 LTA4H (0.36) LTA4HLMNACYP1A2TDP1CYP3A4
SCHEMBL17413309 0.66 KDM4E (0.36) POLBTLR7KDM4ETDP1TSHR

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-8293729-B2 Compounds, pharmaceutical composition and methods relating thereto BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-23 US disclosed
US-8293729-B2 Compounds, pharmaceutical composition and methods relating thereto BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-23 US disclosed
US-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-07 US disclosed
US-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-07 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 (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-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO MC2R, REN, CYP11B2 LTA4H 635/4885POLB 2094/4885BRD4 2644/4885

“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.