SCHEMBL5163682

SCHEMBL5163682

Cn1cnc2c(N)nc(NCCc3ccccc3)nc21

nearest known ligand 0.75

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 10/20 0.75
ADORA2A P29274 9/20 0.75
ADORA2B P29275 7/20 0.75
TMIGD3 P0DMS9 6/20 0.75
CDK1 P06493 3/20 0.67
KDM4E B2RXH2 1/20 0.57
CCNB2 O95067 1/20 0.57
CCNE2 O96020 1/20 0.57
ALDH1A1 P00352 1/20 0.57
CYP1A2 P05177 1/20 0.57
CYP3A4 P08684 1/20 0.57
GAA P10253 1/20 0.57
CYP2D6 P10635 1/20 0.57
MAPT P10636 1/20 0.57
CCNB1 P14635 1/20 0.57
ALOX15 P16050 1/20 0.57
NFKB1 P19838 1/20 0.57
CCNA2 P20248 1/20 0.57
CCNE1 P24864 1/20 0.57
CDK2 P24941 1/20 0.57

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
SCHEMBL5161372 0.93 ADORA2A (0.76) ADORA1ADORA2AADORA2BTMIGD3CDK1
SCHEMBL15756430 0.88 ADORA2A (0.73) ADORA1ADORA2AADORA2BTMIGD3CDK1
SCHEMBL5161127 0.86 ADORA2A (0.85) ADORA1ADORA2AADORA2BTMIGD3CDK1
SCHEMBL22349415 0.86 CDK1 (0.62) ADORA1ADORA2AADORA2BTMIGD3CDK1
SCHEMBL5162113 0.86 ADORA1 (1.00) ADORA1ADORA2AADORA2BTMIGD3ADORA3
SCHEMBL5161160 0.85 ADORA1 (1.00) ADORA1ADORA2AADORA2BTMIGD3CDK1
SCHEMBL7209277 0.84 ADORA2A (0.80) ADORA1ADORA2AADORA2BTMIGD3CDK1
SCHEMBL5161335 0.83 ADORA1 (0.86) ADORA1ADORA2AADORA2BTMIGD3ADORA3
SCHEMBL183394 0.83 CDK1 (0.60) ADORA1ADORA2AADORA2BTMIGD3CDK1
SCHEMBL5158741 0.82 ADORA1 (0.78) ADORA1ADORA2AADORA2BTMIGD3ADORA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7189730-B2 A2A adenosine receptor antagonists CV THERAPEUTICS, INC. (US) 2007-03-13 US disclosed
EP-1456209-B1 A2A ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS INC (US) 2007-02-28 EP disclosed
EP-1456209-A1 A2A ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2004-09-15 EP disclosed
US-20030149060-A1 A2A adenosine receptor antagonists CV THERAPEUTICS, INC. 2003-08-07 US disclosed
WO-2003051882-A1 A2A ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2003-06-26 WO 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-20030149060-A1 A2A adenosine receptor antagonists ADORA2A, ADORA2B, ADORA3 ADORA1 4/4885ADORA2A 1/4885ADORA2B 2/4885

“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.