SCHEMBL19225379

SCHEMBL19225379

CCc1cnc(CC(C)C)[nH]1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 1/20 0.39
▸ GSK3B P49841 1/20 0.35
▸ SCN10A Q9Y5Y9 3/20 0.33
▸ SCN5A Q14524 2/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ ADORA3 P0DMS8 1/20 0.33
▸ ADORA2A P29274 1/20 0.33
▸ ADORA2B P29275 1/20 0.33
▸ ADORA1 P30542 1/20 0.33
▸ KDM1A O60341 1/20 0.32
▸ HTR1B P28222 2/20 0.32
▸ MTOR P42345 1/20 0.32
▸ HRH1 P35367 2/20 0.31
▸ HRH4 Q9H3N8 1/20 0.31
▸ BRS3 P32247 1/20 0.31
▸ DGAT1 O75907 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
SCHEMBL12775584 0.83 TSHR (0.35) TSHRSCN10ASCN5AMAPTHTR1B
SCHEMBL14012154 0.82 TSHR (0.38) TSHRGSK3BSCN10ASCN5AKDM4E
Hydrochloric Acid SCHEMBL8115736 0.80 TSHR (0.37) TSHRGSK3BSCN10ASCN5AKDM4E
SCHEMBL21350694 0.79 BRS3 (0.44) TSHRGSK3BKDM4EMAPTBRS3
SCHEMBL14037799 0.78 — —
SCHEMBL7484552 0.78 GLA (0.39) TSHRKDM1AHTR1BMTORHRH1
SCHEMBL14012158 0.75 DGAT1 (0.38) TSHRHTR1BMTORHRH1HRH4
SCHEMBL1691973 0.75 BRS3 (0.43) BRS3
SCHEMBL22871224 0.74 TSHR (0.42) TSHRGSK3BSCN10ASCN5AKDM4E
SCHEMBL7484547 0.72 CAPN1 (0.33) KDM1AHRH1HRH4BRS3

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
US-10011613-B2 Polycyclic pyridone derivative having integrase inhibitory activity SHIONOGI & CO., LTD. (JP) 2018-07-03 — — US disclosed
US-20170226128-A1 POLYCYCLIC PYRIDONE DERIVATIVE HAVING INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2017-08-10 — — 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 (2 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-10011613-B2 Polycyclic pyridone derivative having integrase inhibitory activity TYMP, CDK6, IMPA1 TSHR 4574/4885GSK3B 660/4885SCN10A 4740/4885
US-20170226128-A1 POLYCYCLIC PYRIDONE DERIVATIVE HAVING INTEGRASE INHIBITORY ACTIVITY TYMP, CDK6, IMPA1 TSHR 4574/4885GSK3B 660/4885SCN10A 4740/4885

“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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