SCHEMBL21710872

SCHEMBL21710872

CNC(=O)[C@]1(C)CCCC[C@](O)(n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H]1O

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 13/20 0.61
▸ ADORA2A P29274 9/20 0.61
▸ ADORA1 P30542 7/20 0.61
▸ CYP3A4 P08684 2/20 0.52
▸ MAPK1 P28482 2/20 0.52
▸ CYP1A2 P05177 1/20 0.52
▸ MAPT P10636 1/20 0.52
▸ LMNA P02545 1/20 0.52
▸ BLM P54132 1/20 0.52
▸ PMP22 Q01453 1/20 0.52
▸ CYP2D6 P10635 1/20 0.52
▸ PKM P14618 1/20 0.52
▸ TSHR P16473 1/20 0.52
▸ NFKB1 P19838 1/20 0.52
▸ ABCG2 Q9UNQ0 1/20 0.52
▸ HTR2C P28335 1/20 0.52
▸ ADORA2B P29275 1/20 0.52
▸ HTR2B P41595 1/20 0.52
▸ RXFP1 Q9HBX9 1/20 0.52
▸ PPARD Q03181 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
SCHEMBL19464918 0.81 ADORA3 (0.69) ADORA3ADORA2AADORA1CYP3A4MAPK1
SCHEMBL21257354 0.79 ADORA3 (0.71) ADORA3ADORA2AADORA1CYP3A4MAPK1
SCHEMBL19503866 0.79 ADORA3 (0.75) ADORA3ADORA2AADORA1CYP3A4MAPK1
SCHEMBL21710869 0.76 ADORA3 (0.62) ADORA3ADORA2AADORA1ADORA2BPPARD
SCHEMBL19807418 0.76 ADORA3 (1.00) ADORA3ADORA2AADORA1ADORA2BHTR2B
SCHEMBL16178340 0.73 ADORA3 (0.73) ADORA3ADORA2AADORA1CYP3A4MAPK1
SCHEMBL13456537 0.72 ADORA3 (0.75) ADORA3ADORA2AADORA1CYP3A4MAPK1
SCHEMBL13429434 0.72 ADORA3 (0.75) ADORA3ADORA2AADORA1CYP3A4MAPK1
SCHEMBL13429451 0.71 ADORA3 (1.00) ADORA3ADORA2AADORA1CYP3A4MAPK1
SCHEMBL13456592 0.71 ADORA3 (1.00) ADORA3ADORA2AADORA1CYP3A4MAPK1

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-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 (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-10953031-B2 Compounds and methods for treating neurological and cardiovascular conditions TNNI3, CPT1B, TNNT2 ADORA3 778/4885ADORA2A 436/4885ADORA1 994/4885
US-20200046751-A1 COMPOUNDS AND METHODS FOR TREATING NEUROLOGICAL AND CARDIOVASCULAR CONDITIONS TNNI3, CPT1B, TNNT2 ADORA3 778/4885ADORA2A 436/4885ADORA1 994/4885

“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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