SCHEMBL20710587

SCHEMBL20710587

CC(C)c1cccc(-c2cccc(C#N)c2)n1

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
XDH P47989 1/20 0.49
CTSS P25774 1/20 0.48
CTSK P43235 1/20 0.48
IDO1 P14902 2/20 0.48
CLK4 Q9HAZ1 1/20 0.46
MAOB P27338 1/20 0.45
GRM5 P41594 3/20 0.43
HSD11B1 P28845 1/20 0.43
GABRG2 P18507 2/20 0.42
GABRB3 P28472 2/20 0.42
GABRA5 P31644 2/20 0.42
GABRA3 P34903 2/20 0.42
GABRA1 P14867 1/20 0.42
KDM5B Q9UGL1 1/20 0.42
ADORA2A P29274 1/20 0.42
ADORA2B P29275 1/20 0.42
ADORA1 P30542 1/20 0.42
CTSA P10619 1/20 0.42

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
SCHEMBL23604021 0.79 GRM5 (0.58) IDO1CLK4GRM5
SCHEMBL3266995 0.79 IDO1 (0.51) XDHCTSSCTSKIDO1CLK4
SCHEMBL10431256 0.78 GABRA1 (0.59) XDHCTSSCTSKIDO1CLK4
SCHEMBL25900264 0.78 GRM5 (0.50) XDHCTSSCTSKIDO1CLK4
SCHEMBL23948695 0.77 CTSS (0.46) CTSSCTSKADORA2A
SCHEMBL9792980 0.77 CTSS (0.62) XDHCTSSCTSKIDO1CLK4
SCHEMBL19531877 0.76 KDM5A (0.46) XDHCTSSCTSKCLK4GRM5
SCHEMBL2609332 0.76 KMT2A (0.60) ADORA2AADORA2BADORA1
SCHEMBL2609328 0.76 CNR2 (0.44) IDO1MAOBHSD11B1
SCHEMBL901316 0.76 ASIC3 (0.56) XDHCTSSCTSKIDO1CLK4

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-20210179636-A1 ANTIBACTERIAL COMPOUNDS REDX PHARMA PLC (GB) 2021-06-17 US disclosed
US-20190055266-A1 HETEROCYCLIC COMPOUNDS, IN PARTICULAR 2-OXO-4,4,5,5,6,6,7,7-OCTAHYDROBENZOXAZOLE DERIVATIVES, AND THEIR USE AS ANTIBACTERIAL COMPOUNDS REDX PHARMA PLC (GB) 2019-02-21 US disclosed
US-20190040083-A1 ANTIBACTERIAL COMPOUNDS REDX PHARMA PLC (GB) 2019-02-07 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 (3 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-20190040083-A1 ANTIBACTERIAL COMPOUNDS OXA1L, SYMPK, TBCD XDH 428/4885CTSS 1150/4885CTSK 196/4885
US-20190055266-A1 HETEROCYCLIC COMPOUNDS, IN PARTICULAR 2-OXO-4,4,5,5,6,6,7,7-OCTAHYDROBENZOXAZOLE DERIVATIVES, AND THEIR USE AS ANTIBACTERIAL COMPOUNDS OXA1L, OGFOD1, OCIAD2 XDH 18/4885CTSS 3597/4885CTSK 1177/4885
US-20210179636-A1 ANTIBACTERIAL COMPOUNDS OXA1L, SYMPK, TBCD XDH 428/4885CTSS 1150/4885CTSK 196/4885

“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.