SCHEMBL29326616

SCHEMBL29326616

O=c1[nH]c2cc(-c3ccccc3)ncc2c(=O)n1-c1cccc2ccccc12

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 1/20 0.44
TDO2 P48775 1/20 0.44
NPEPPS P55786 1/20 0.42
ITGA4 P13612 1/20 0.40
ITGB7 P26010 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
KDM4E B2RXH2 5/20 0.39
HTT P42858 2/20 0.39
GAA P10253 3/20 0.39
ALDH1A1 P00352 2/20 0.39
LMNA P02545 1/20 0.39
HCAR1 Q9BXC0 3/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
HSD17B10 Q99714 2/20 0.37
HPGD P15428 1/20 0.37
PKM P14618 1/20 0.37
FEN1 P39748 1/20 0.36

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
SCHEMBL27379060 0.89 NPEPPS (0.41) IDO1TDO2NPEPPSKDM4EHTT
SCHEMBL29326614 0.85 KDM4E (0.45) IDO1TDO2NPEPPSITGA4ITGB7
SCHEMBL29326618 0.84 HCAR1 (0.40) NPEPPSITGA4ITGB7TDP1KDM4E
SCHEMBL29326223 0.81 FEN1 (0.58) NPEPPSTDP1KDM4EHTTGAA
SCHEMBL29326228 0.79 PLK4 (0.41) NPEPPSITGA4ITGB7TDP1KDM4E
SCHEMBL29326229 0.77 FEN1 (0.61) NPEPPSITGA4ITGB7TDP1KDM4E
SCHEMBL29326253 0.77 NPEPPS (0.42) NPEPPSITGA4ITGB7TDP1KDM4E
SCHEMBL6976268 0.77 NPEPPS (0.63) NPEPPSTDP1KDM4EHTTGAA
SCHEMBL29326265 0.76 PTGES (0.46) NPEPPSTDP1KDM4EHTTALDH1A1
SCHEMBL27192007 0.76 KDM4E (0.42) NPEPPSKDM4EHTTGAAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240239807-A1 SARS-COV2 MAIN PROTEASE INHIBITORS GILEAD SCIENCES, INC. 2024-07-18 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-20240239807-A1 SARS-COV2 MAIN PROTEASE INHIBITORS ACE2, TMPRSS2, ACE IDO1 1204/4885TDO2 1333/4885NPEPPS 168/4885

“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.