SCHEMBL18352636

SCHEMBL18352636

CNc1nc(C#Cc2ccc(Br)s2)nc2c1ncn2[C@@H]1C2C[C@]2(C(C)=O)C(O)[C@H]1O

nearest known ligand 0.87

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 10/20 0.87
▸ SLC6A3 Q01959 8/20 0.87
▸ SLC6A2 P23975 6/20 0.87
▸ CYP2D6 P10635 1/20 0.87
▸ TMIGD3 P0DMS9 10/20 0.85
▸ HTR2C P28335 2/20 0.85
▸ KCNH2 Q12809 2/20 0.71
▸ ADORA2A P29274 1/20 0.71
▸ ADORA1 P30542 1/20 0.67

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
SCHEMBL22359740 0.93 ADORA3 (1.00) ADORA3SLC6A3SLC6A2CYP2D6TMIGD3
SCHEMBL16774147 0.93 ADORA3 (1.00) ADORA3SLC6A3SLC6A2CYP2D6TMIGD3
SCHEMBL20121272 0.91 TMIGD3 (0.73) ADORA3SLC6A3SLC6A2CYP2D6TMIGD3
SCHEMBL18352471 0.91 TMIGD3 (0.73) ADORA3SLC6A3SLC6A2CYP2D6TMIGD3
SCHEMBL18352432 0.86 ADORA3 (0.86) ADORA3SLC6A3SLC6A2CYP2D6TMIGD3
SCHEMBL18352467 0.85 ADORA3 (0.84) ADORA3ADORA2A
SCHEMBL11301939 0.84 ADORA3 (0.85) ADORA3TMIGD3ADORA2A
SCHEMBL11299477 0.83 ADORA3 (0.87) ADORA3SLC6A3SLC6A2KCNH2ADORA2A
SCHEMBL11299612 0.83 ADORA3 (0.76) ADORA3SLC6A3SLC6A2KCNH2ADORA2A
SCHEMBL24615115 0.83 ADORA3 (1.00) ADORA3SLC6A3SLC6A2CYP2D6KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170002007-A1 A3 ADENOSINE RECEPTOR AGONISTS THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES 2017-01-05 — — 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-20170002007-A1 A3 ADENOSINE RECEPTOR AGONISTS ADORA3, ADORA2B, ADORA1 ADORA3 1/4885SLC6A3 493/4885SLC6A2 721/4885

“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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