SCHEMBL1333030

SCHEMBL1333030

CCC(O)CNCCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCOC)c(=O)n2CCc1ccccc1N

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 4/20 0.40
ADORA2B P29275 4/20 0.40
ADORA1 P30542 1/20 0.37
THRB P10828 2/20 0.36
SMN1; SMN2 Q16637 4/20 0.36
USP2 O75604 1/20 0.35
ALDH1A1 P00352 3/20 0.35
KDM4E B2RXH2 2/20 0.35
GAA P10253 2/20 0.35
MAPT P10636 2/20 0.35
HPGD P15428 2/20 0.35
NPSR1 Q6W5P4 1/20 0.35
LMNA P02545 2/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C19 P33261 1/20 0.35
KMT2A Q03164 2/20 0.34
TSHR P16473 1/20 0.34
MEN1 O00255 1/20 0.34
APAF1 O14727 1/20 0.34
NSD2 O96028 1/20 0.34

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
SCHEMBL1334371 0.92 TSHR (0.40) ADORA2AADORA2BADORA1SMN1; SMN2USP2
SCHEMBL4167640 0.91 ADORA2B (0.43) ADORA2AADORA2BADORA1SMN1; SMN2NPSR1
SCHEMBL1333532 0.91 ADORA2B (0.41) ADORA2AADORA2BADORA1THRBSMN1; SMN2
Hydrochloric Acid SCHEMBL4174151 0.90 ADORA2B (0.42) ADORA2AADORA2BADORA1SMN1; SMN2NPSR1
SCHEMBL1334710 0.90 PARN (0.38) ADORA2AADORA2BADORA1SMN1; SMN2ALDH1A1
SCHEMBL1333431 0.89 ADORA2A (0.40) ADORA2AADORA2BADORA1THRBSMN1; SMN2
SCHEMBL1332403 0.89 ADORA2B (0.41) ADORA2AADORA2BADORA1SMN1; SMN2USP2
SCHEMBL1332410 0.88 ADORA2B (0.41) ADORA2AADORA2BADORA1SMN1; SMN2USP2
SCHEMBL4182298 0.87 ADORA2B (0.39) ADORA2AADORA2BADORA1SMN1; SMN2KMT2A
SCHEMBL1334379 0.86 TSHR (0.40) ADORA2AADORA2BADORA1SMN1; SMN2TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7902360-B2 e.g. 3-[2-(4-aminophenyl)ethyl]-8-benzyl-7-(2-ethylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility WILSON CONSTANCE N 2011-03-08 US claimed
EP-1636229-A4 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA INC (US) 2008-07-30 EP claimed
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2007-12-06 US claimed
EP-1636229-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS Endacea, Inc. (US) 2006-03-22 EP claimed
US-20050187226-A1 A1 adenosine receptor antagonists ENDACEA, INC. 2005-08-25 US claimed
WO-2005009343-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA, INC. (US) 2005-02-03 WO claimed
US-20110282031-A1 A1 ADENOSINE RECEPTOR DIAGNOSTIC PROBES WILSON CONSTANCE N (US) 2011-11-17 US disclosed
US-7902360-B2 e.g. 3-[2-(4-aminophenyl)ethyl]-8-benzyl-7-(2-ethylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility WILSON CONSTANCE N 2011-03-08 US disclosed
EP-1636229-A4 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA INC (US) 2008-07-30 EP disclosed
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2007-12-06 US disclosed
US-7247639-B2 A1 adenosine receptor antagonists ENDACEA, INC. (US) 2007-07-24 US disclosed
EP-1636229-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS Endacea, Inc. (US) 2006-03-22 EP disclosed
US-20050187226-A1 A1 adenosine receptor antagonists ENDACEA, INC. 2005-08-25 US disclosed
WO-2005009343-A2 A1 ADENOSINE RECEPTOR ANTOGONISTS ENDACEA, INC. (US) 2005-02-03 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 (3 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-20110282031-A1 A1 ADENOSINE RECEPTOR DIAGNOSTIC PROBES ADORA1, ADORA3, ADORA2A ADORA2A 3/4885ADORA2B 4/4885ADORA1 1/4885
US-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A ADORA2A 3/4885ADORA2B 4/4885ADORA1 1/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 ADORA2A 2/4885ADORA2B 4/4885ADORA1 1/4885

“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.