SCHEMBL29326448

SCHEMBL29326448

O=c1[nH]c2cc(-c3c(Cl)cccc3-c3ccnnc3)ccc2c(=O)n1-c1cccc2ccccc12

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 2/20 0.42
ITGB7 P26010 2/20 0.42
KDM4E B2RXH2 2/20 0.40
HTT P42858 1/20 0.40
PTGES O14684 8/20 0.38
CYP2C9 P11712 3/20 0.38
NPEPPS P55786 1/20 0.38
GAA P10253 1/20 0.37
BRAF P15056 1/20 0.37
TP53 P04637 2/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2C19 P33261 1/20 0.36
FEN1 P39748 1/20 0.35
IDO1 P14902 1/20 0.35
TDO2 P48775 1/20 0.35
IDO2 Q6ZQW0 1/20 0.35
JAK2 O60674 1/20 0.35
BTK Q06187 1/20 0.35

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
SCHEMBL27191804 0.92 PTGES (0.38) ITGA4ITGB7KDM4EHTTPTGES
SCHEMBL29326689 0.89 PTGES (0.48) ITGA4ITGB7KDM4EHTTPTGES
SCHEMBL29326451 0.88 KDM4E (0.45) ITGA4ITGB7KDM4EHTTPTGES
SCHEMBL29326437 0.86 KDM4E (0.50) KDM4EHTTPTGESCYP2C9NPEPPS
SCHEMBL29326738 0.85 ITGA4 (0.40) ITGA4ITGB7KDM4EHTTPTGES
SCHEMBL29326751 0.85 PTGES (0.41) ITGA4ITGB7KDM4EHTTPTGES
SCHEMBL29326720 0.84 PTGES (0.39) ITGA4ITGB7KDM4EHTTPTGES
SCHEMBL29326574 0.84 FASN (0.42) ITGA4ITGB7KDM4EHTTPTGES
SCHEMBL29326749 0.84 PTGES (0.41) ITGA4ITGB7KDM4EHTTPTGES
SCHEMBL29326585 0.84 BTK (0.41) ITGA4ITGB7KDM4EHTTPTGES

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 ITGA4 4792/4885ITGB7 4641/4885KDM4E 3744/4885

“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.