SCHEMBL21562872

SCHEMBL21562872

COC(=O)[C@H]1C[C@H](c2nc3c(o2)CC(C(=O)O)CC3)C1

nearest known ligand 0.38

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 2/20 0.38
CYP1A2 P05177 1/20 0.31
CHRNB2 P17787 2/20 0.31
CHRNA4 P43681 2/20 0.31
CHRNB4 P30926 1/20 0.31
CHRNA3 P32297 1/20 0.31
CHRNA7 P36544 1/20 0.31
RORC P51449 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
SCHEMBL23646957 1.00 PDK1 (0.38) PDK1CYP1A2CHRNB2CHRNA4CHRNB4
SCHEMBL23646958 0.90 PDK1 (0.38) PDK1CYP1A2RORC
SCHEMBL21563070 0.90 PDK1 (0.38) PDK1CYP1A2RORC
SCHEMBL21562869 0.86 PDK1 (0.31) PDK1
SCHEMBL23647009 0.86 PDK1 (0.31) PDK1
SCHEMBL23647021 0.82 CPB1 (0.39) PDK1CYP1A2
SCHEMBL21562976 0.82 CPB1 (0.39) PDK1CYP1A2
SCHEMBL21562870 0.78 PDK1 (0.39) PDK1CYP1A2
SCHEMBL23647008 0.78 ADORA1 (0.32) PDK1
SCHEMBL21562989 0.78 ADORA1 (0.32) PDK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210220356-A1 DIHYDROPYRIMIDINE DERIVATIVES AND USES THEREOF IN THE TREATMENT OF HBV INFECTION OR OF HBV-INDUCED DISEASES Janssen Sciences Ireland Unlimited Company (IE) 2021-07-22 US disclosed
US-20210220356-A1 DIHYDROPYRIMIDINE DERIVATIVES AND USES THEREOF IN THE TREATMENT OF HBV INFECTION OR OF HBV-INDUCED DISEASES Janssen Sciences Ireland Unlimited Company (IE) 2021-07-22 US disclosed
CN-112638883-A Dihydropyrimidine derivatives and their use in the treatment of HBV infection or HBV-induced diseases 爱尔兰詹森科学公司 2021-04-09 CN disclosed
WO-2019214610-A1 DIHYDROPYRIMIDINE DERIVATIVES AND USES THEREOF IN THE TREATMENT OF HBV INFECTION OR OF HBV-INDUCED DISEASES Janssen Sciences Ireland Unlimited Company (IE) 2019-11-14 WO 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-20210220356-A1 DIHYDROPYRIMIDINE DERIVATIVES AND USES THEREOF IN THE TREATMENT OF HBV INFECTION OR OF HBV-INDUCED DISEASES DPYD, TYMP, HAVCR2 PDK1 214/4885CYP1A2 805/4885CHRNB2 4878/4885

“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.