SCHEMBL3729699

SCHEMBL3729699

CCOC(=O)[C@]12C[C@@H]1[C@H](n1cnc3c(Cl)nc(SC)nc31)[C@H]1[C@@H]2C1(C)C

nearest known ligand 0.54

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 9/20 0.54
▸ ADORA1 P30542 9/20 0.54
▸ HTR2C P28335 7/20 0.51
▸ HTR2B P41595 7/20 0.51
▸ TMIGD3 P0DMS9 5/20 0.47
▸ ADORA2A P29274 2/20 0.47
▸ TSPO P30536 2/20 0.47
▸ CHRM3 P20309 1/20 0.46
▸ TMEM97 Q5BJF2 1/20 0.46
▸ HRH2 P25021 1/20 0.46
▸ HTR5A P47898 1/20 0.46
▸ SLC6A3 Q01959 3/20 0.43
▸ SLC6A2 P23975 2/20 0.43
▸ P2RY1 P47900 1/20 0.39
▸ HSP90B1 P14625 2/20 0.39
▸ HSP90AA1 P07900 1/20 0.39

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
SCHEMBL3723804 0.89 HTR2C (0.53) ADORA3ADORA1HTR2CHTR2BTMIGD3
SCHEMBL1225047 0.88 ADORA1 (0.53) ADORA3ADORA1HTR2CHTR2BTMIGD3
SCHEMBL3729717 0.83 ADORA3 (0.81) ADORA3ADORA1HTR2BTMIGD3ADORA2A
SCHEMBL1224373 0.79 HTR2B (0.55) ADORA3ADORA1HTR2CHTR2BTMIGD3
SCHEMBL21710880 0.76 ADORA3 (0.65) ADORA3ADORA1HTR2CHTR2BTMIGD3
SCHEMBL25566756 0.76 ADORA3 (0.65) ADORA3ADORA1HTR2CHTR2BTMIGD3
SCHEMBL3729633 0.74 ADORA3 (0.70) ADORA3ADORA1HTR2BTMIGD3ADORA2A
SCHEMBL3798744 0.73 ADORA3 (0.81) ADORA3ADORA1HTR2CHTR2BTMIGD3
SCHEMBL24220655 0.72 HRH2 (0.77) ADORA3ADORA1HTR2CHTR2BTMIGD3
SCHEMBL14401404 0.72 HRH2 (0.77) ADORA3ADORA1HTR2CHTR2BTMIGD3

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-7825126-B2 Purine derivatives as A3 and A1 adenosine receptor agonists THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2010-11-02 — — US disclosed
US-20070232626-A1 Purine Derivatives as A3 and A1 Adenosine Receptor Agonists GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPT OF HEALTH AND H (MD) 2007-10-04 — — 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-20070232626-A1 Purine Derivatives as A3 and A1 Adenosine Receptor Agonists ADORA1, ADORA3, ADORA2A ADORA3 2/4885ADORA1 1/4885HTR2C 792/4885

“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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