SCHEMBL5161901

SCHEMBL5161901

Nc1nc(SCCc2ccccc2)nc2c1nc(Br)n2CCCc1ccncc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 7/20 0.51
ADORA1 P30542 7/20 0.51
ADORA2B P29275 5/20 0.51
TMIGD3 P0DMS9 4/20 0.51
ABCB1 P08183 3/20 0.44
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
HIF1A Q16665 1/20 0.40
ADORA3 P0DMS8 2/20 0.40
ALDH1A1 P00352 5/20 0.40
LMNA P02545 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
KDM4E B2RXH2 1/20 0.39
RECQL P46063 1/20 0.39
MDM2 Q00987 1/20 0.39
MEN1 O00255 1/20 0.38
S1PR2 O95136 1/20 0.38

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
SCHEMBL5160385 0.97 ADORA2A (0.50) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5161416 0.88 ADORA2A (0.62) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5162197 0.87 ADORA2A (0.59) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5163515 0.86 ADORA2A (0.57) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5158955 0.85 ADORA2A (0.56) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5163854 0.85 ADORA2A (0.65) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5162807 0.84 ADORA2A (0.57) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5163823 0.84 ADORA2A (0.65) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5160615 0.84 ADORA2A (0.56) ADORA2AADORA1ADORA2BTMIGD3ABCB1
SCHEMBL5158608 0.83 ADORA2A (0.47) ADORA2AADORA1ADORA2BTMIGD3ABCB1

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 ADORA2A 1/4885ADORA1 4/4885ADORA2B 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.