SCHEMBL19913352

SCHEMBL19913352

Cc1ccc(C(C)C)nc1N

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 5/20 0.42
NOS2 P35228 5/20 0.42
NOS1 P29475 3/20 0.42
PDE2A O00408 2/20 0.33
PDE10A Q9Y233 2/20 0.33
MAPT P10636 2/20 0.32
LMNA P02545 2/20 0.31
TLR7 Q9NYK1 1/20 0.31
DHFR P00374 1/20 0.31
AURKA O14965 1/20 0.31
PDPK1 O15530 1/20 0.31
TGFBR1 P36897 1/20 0.31
AURKB Q96GD4 1/20 0.31
ALDH1A1 P00352 1/20 0.31
TRPA1 O75762 1/20 0.30
PTGS1 P23219 1/20 0.30
CACNA1C Q13936 1/20 0.30
POLB P06746 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
SCHEMBL12776063 0.79 NOS3 (0.39) NOS3NOS2NOS1TLR7AURKA
SCHEMBL25927947 0.77 TDP1 (0.36) NOS3NOS2NOS1PDE2APDE10A
SCHEMBL10391846 0.76 NOS3 (0.46) NOS3NOS2NOS1PDE2APDE10A
SCHEMBL22509764 0.76 NOS3 (0.36) NOS3NOS2NOS1PDE2APDE10A
SCHEMBL27991684 0.76 HTR1B (0.41) NOS3NOS2NOS1PDE2APDE10A
SCHEMBL12848429 0.74 NOS3 (0.34) NOS3NOS2NOS1PDE2APDE10A
SCHEMBL24502166 0.74 NOS3 (0.35) NOS3NOS2NOS1PDE2APDE10A
SCHEMBL12303971 0.73 NOS3 (0.42) NOS3NOS2NOS1PDE2APDE10A
SCHEMBL22431073 0.73 TRPA1 (0.43) NOS3NOS2NOS1PDE2APDE10A
SCHEMBL15966075 0.73 ALDH1A1 (0.34) NOS3NOS2NOS1PDE2APDE10A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-4041714-B1 BI-ARYL DIHYDROOROTATE DEHYDROGENASE INHIBITORS JANSSEN BIOTECH INC (US) 2023-12-13 EP disclosed
US-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED 2018-03-01 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-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY F2RL1, PARP12, TFPI2 NOS3 1812/4885NOS2 1285/4885NOS1 2188/4885

“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.