SCHEMBL21050280

SCHEMBL21050280

C#C[C@@]1([CH2])C[C@H](n2cnc3c(N)nc(Cl)nc32)C[C@H]1O

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 7/20 0.52
▸ ADORA2A P29274 4/20 0.52
▸ ADORA1 P30542 3/20 0.52
▸ HSP90B1 P14625 4/20 0.49
▸ HSP90AA1 P07900 2/20 0.49
▸ TMEM97 Q5BJF2 1/20 0.49
▸ SIGMAR1 Q99720 1/20 0.49
▸ PNP P00491 1/20 0.47
▸ LMNA P02545 1/20 0.47
▸ TP53 P04637 1/20 0.47
▸ HTT P42858 1/20 0.47
▸ PDE4D Q08499 1/20 0.47
▸ PDE3A Q14432 1/20 0.47
▸ SMN1; SMN2 Q16637 1/20 0.47
▸ RXFP1 Q9HBX9 1/20 0.47
▸ CHKA P35790 2/20 0.45
▸ NT5E P21589 2/20 0.45
▸ P2RY1 P47900 1/20 0.43

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
SCHEMBL21050318 0.88 AHCY (0.52) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL21050278 0.86 NT5E (0.38) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL21050284 0.84 ADORA3 (0.54) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL21050251 0.84 ADORA3 (0.54) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
Phosphoric Acid SCHEMBL21050274 0.83 P2RY1 (0.49) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
Phosphoric Acid SCHEMBL21050227 0.83 P2RY1 (0.49) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL21050260 0.82 AHCY (0.37) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL21050299 0.80 ADORA3 (0.50) ADORA3PNPPDE3A
SCHEMBL21100284 0.78 ADORA3 (0.57) ADORA3ADORA2AADORA1HSP90B1HSP90AA1
SCHEMBL25333916 0.77 PDE4D (0.54) ADORA3ADORA2AADORA1HSP90B1HSP90AA1

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-11040975-B2 Carbocyclic nucleoside reverse transcriptase inhibitors MERCK SHARP & DOHME CORP. (US) 2021-06-22 — — US disclosed
US-20190177326-A1 CARBOCYCLIC NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2019-06-13 — — 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-11040975-B2 Carbocyclic nucleoside reverse transcriptase inhibitors SAMHD1, POLRMT, RNGTT ADORA3 712/4885ADORA2A 848/4885ADORA1 616/4885
US-20190177326-A1 CARBOCYCLIC NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS SAMHD1, POLRMT, RNGTT ADORA3 712/4885ADORA2A 848/4885ADORA1 616/4885

“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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