SCHEMBL21163405

SCHEMBL21163405

c1ccc2c(c1)ncn2-c1cccc2c1cnn2-c1cccc2[nH]ccc12

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ADRB1 P08588 1/20 0.39
▸ HTR6 P50406 1/20 0.39
▸ HTT P42858 1/20 0.38
▸ MKNK1 Q9BUB5 4/20 0.37
▸ MKNK2 Q9HBH9 4/20 0.37
▸ SCN9A Q15858 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ TP53 P04637 1/20 0.36
▸ TSHR P16473 1/20 0.36
▸ MAPK1 P28482 1/20 0.36
▸ POLB P06746 1/20 0.35
▸ FGFR1 P11362 4/20 0.35
▸ MAPK14 Q16539 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
SCHEMBL23308739 0.89 HTT (0.46) ADRB1HTR6HTTMKNK1MKNK2
SCHEMBL7596615 0.73 MKNK1 (0.50) HTTMKNK1MKNK2ALDH1A1TP53
SCHEMBL3417306 0.68 HTT (0.73) HTTMKNK1MKNK2ALDH1A1POLB
SCHEMBL2186557 0.68 HCAR1 (0.56) HTTMKNK1MKNK2MAPK1POLB
SCHEMBL30955935 0.68 HCAR1 (0.56) HTTMKNK1MKNK2MAPK1POLB
SCHEMBL13045147 0.66 NR3C1 (0.43) ADRB1HTR6
SCHEMBL23840256 0.66 HTT (0.58) HTTMKNK1MKNK2ALDH1A1POLB
SCHEMBL29054311 0.65 GSR (0.49) HTTMKNK1MKNK2ALDH1A1POLB
SCHEMBL23840275 0.65 FGFR1 (0.58) HTTMKNK1MKNK2ALDH1A1POLB
SCHEMBL23266636 0.64 HTT (0.60) HTTMKNK1MKNK2ALDH1A1POLB

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-20190210973-A1 COMPOUNDS AND METHODS FOR TREATMENT OF CYSTIC FIBROSIS NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2019-07-11 — — 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-20190210973-A1 COMPOUNDS AND METHODS FOR TREATMENT OF CYSTIC FIBROSIS CFTR, SLC26A4, SERPINB1 ADRB1 369/4885HTR6 3464/4885HTT 4231/4885

“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.

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