SCHEMBL4945860

SCHEMBL4945860

C#CCn1c(=O)c2c(nc(C#Cc3ccc(OCC)c(OCC)c3)n2C)n(CC)c1=O

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 3/20 0.42
ADORA2A P29274 3/20 0.42
ADORA2B P29275 2/20 0.42
HTR1A P08908 1/20 0.42
ADORA3 P0DMS8 1/20 0.42
CYP2C9 P11712 1/20 0.42
MAOB P27338 1/20 0.42
PDE4A P27815 1/20 0.42
PDE4D Q08499 1/20 0.42
LMNA P02545 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
GLA P06280 1/20 0.40
BLM P54132 1/20 0.40

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
SCHEMBL12233678 0.93 GLA (0.46) ADORA1ADORA2AADORA2BADORA3MAOB
SCHEMBL2535848 0.91 ADORA2A (0.52) ADORA1ADORA2AADORA2BHTR1AADORA3
SCHEMBL4951282 0.86 ADORA2A (0.44) ADORA1ADORA2AADORA2BHTR1AADORA3
SCHEMBL4951241 0.86 ADORA2A (0.48) ADORA1ADORA2AADORA2BHTR1AADORA3
SCHEMBL4953221 0.85 ADORA2A (0.52) ADORA1ADORA2AADORA2BHTR1AADORA3
SCHEMBL12233683 0.84 ADORA1 (0.39) ADORA1ADORA2BGLABLM
SCHEMBL4950824 0.84 ADORA2A (0.43) ADORA1ADORA2AADORA2BHTR1AADORA3
SCHEMBL2541199 0.83 ADORA2A (0.47) ADORA1ADORA2AADORA2BHTR1AADORA3
SCHEMBL4948213 0.83 ADORA2A (0.56) ADORA1ADORA2AADORA2BADORA3MAOB
SCHEMBL16199465 0.82 ADORA1 (0.44) ADORA1ADORA2AADORA2BMAOBGLA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2097415-B1 8-ETHINYLXANTHINE DERIVATIVES AS SELECTIVE A2A RECEPTOR ANTAGONISTS UNIV BONN (DE) 2014-10-29 EP claimed
US-20080221134-A1 8-ALKYNYLXANTHINES AND DERIVATIVES RHEINISCHE FRIEDRICH-WILHELMS-UNIVERSITAET BONN (DE) 2008-09-11 US claimed
EP-2097415-B1 8-ETHINYLXANTHINE DERIVATIVES AS SELECTIVE A2A RECEPTOR ANTAGONISTS UNIV BONN (DE) 2014-10-29 EP disclosed
EP-2097415-B1 8-ETHINYLXANTHINE DERIVATIVES AS SELECTIVE A2A RECEPTOR ANTAGONISTS UNIV BONN (DE) 2014-10-29 EP disclosed
US-8044061-B2 Parkinson's disease, catalepsy, dystonia, dyskinetic syndrome, restless legs syndrome, migraine, pain, dementia, neurodegenerative disorders, alcohol withdrawal and/or ischemic conditions such as e.g. stroke or cardiac ischemia. UCB PHARMA GMBH (DE) 2011-10-25 US disclosed
US-20080221134-A1 8-ALKYNYLXANTHINES AND DERIVATIVES RHEINISCHE FRIEDRICH-WILHELMS-UNIVERSITAET BONN (DE) 2008-09-11 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-20080221134-A1 8-ALKYNYLXANTHINES AND DERIVATIVES SLC6A3, PARK7, SLC18A2 ADORA1 314/4885ADORA2A 115/4885ADORA2B 279/4885

“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.