SCHEMBL21710880

SCHEMBL21710880

CCOC(=O)[C@@]12CC1[C@@H](n1cnc3c(N)nc(SC)nc31)[C@H](O)[C@@H]2O

nearest known ligand 0.65

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 7/20 0.65
▸ ADORA1 P30542 7/20 0.65
▸ HTR2C P28335 6/20 0.62
▸ HTR2B P41595 6/20 0.62
▸ P2RY1 P47900 4/20 0.61
▸ TMIGD3 P0DMS9 3/20 0.57
▸ ADORA2A P29274 1/20 0.57
▸ TSPO P30536 1/20 0.57
▸ HSP90B1 P14625 4/20 0.56
▸ CHRM3 P20309 1/20 0.56
▸ TMEM97 Q5BJF2 1/20 0.56
▸ HSP90AA1 P07900 1/20 0.55
▸ SLC6A3 Q01959 2/20 0.54
▸ SLC6A2 P23975 1/20 0.52

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
SCHEMBL25566756 1.00 ADORA3 (0.65) ADORA3ADORA1HTR2CHTR2BP2RY1
SCHEMBL19464999 0.91 P2RY1 (0.57) ADORA3ADORA1HTR2CHTR2BP2RY1
SCHEMBL19459478 0.89 HTR2C (0.66) ADORA3ADORA1HTR2CHTR2BTMIGD3
SCHEMBL26934885 0.84 HSP90B1 (0.76) ADORA3ADORA1HTR2CHTR2BP2RY1
SCHEMBL19464932 0.84 HSP90B1 (0.76) ADORA3ADORA1HTR2CHTR2BP2RY1
SCHEMBL19464935 0.84 HSP90B1 (0.76) ADORA3ADORA1HTR2CHTR2BP2RY1
SCHEMBL21257345 0.83 P2RY1 (0.54) ADORA3ADORA1P2RY1
SCHEMBL3738112 0.79 ADORA3 (1.00) ADORA3ADORA1HTR2BTMIGD3ADORA2A
SCHEMBL23098401 0.78 P2RY1 (0.73) ADORA3ADORA1HTR2CHTR2BP2RY1
SCHEMBL19799168 0.78 P2RY1 (0.73) ADORA3ADORA1HTR2CHTR2BP2RY1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11839615-B2 Compounds and methods for treating addiction and related disorders ASTROCYTE PHARMACEUTICALS, INC. (US) 2023-12-12 — — US disclosed
US-10953031-B2 Compounds and methods for treating neurological and cardiovascular conditions ASTROCYTE PHARMACEUTICALS, INC. (US) 2021-03-23 — — US disclosed
US-20200046751-A1 COMPOUNDS AND METHODS FOR TREATING NEUROLOGICAL AND CARDIOVASCULAR CONDITIONS ASTROCYTE PHARMACEUTICALS, INC. 2020-02-13 — — 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 (3 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-11839615-B2 Compounds and methods for treating addiction and related disorders ADORA2A, TAAR5, ADORA3 ADORA3 3/4885ADORA1 11/4885HTR2C 14/4885
US-10953031-B2 Compounds and methods for treating neurological and cardiovascular conditions TNNI3, CPT1B, TNNT2 ADORA3 778/4885ADORA1 994/4885HTR2C 1443/4885
US-20200046751-A1 COMPOUNDS AND METHODS FOR TREATING NEUROLOGICAL AND CARDIOVASCULAR CONDITIONS TNNI3, CPT1B, TNNT2 ADORA3 778/4885ADORA1 994/4885HTR2C 1443/4885

“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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