SCHEMBL5405498

SCHEMBL5405498

CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 20/20 1.00
ADORA3 P0DMS8 4/20 0.69
ADORA2B P29275 4/20 0.69
ADORA1 P30542 4/20 0.69

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
SCHEMBL5413569 0.94 ADORA2A (0.89) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6641596 0.92 ADORA2A (0.85) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5422961 0.92 ADORA2A (0.84) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6304086 0.91 ADORA2A (0.84) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5413250 0.91 ADORA2A (0.83) ADORA2AADORA3ADORA2BADORA1
SCHEMBL5405137 0.91 ADORA2A (0.83) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6307243 0.91 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6332700 0.90 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6332697 0.90 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1
SCHEMBL6312336 0.90 ADORA2A (0.81) ADORA2AADORA3ADORA2BADORA1

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050250730-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-11-10 US claimed
US-20050209185-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-09-22 US claimed
US-6921753-B2 Purine derivatives PFIZER INC (US) 2005-07-26 US claimed
EP-1296996-B1 PURINE DERIVATIVES PFIZER LTD (GB) 2004-05-26 EP claimed
EP-1397140-A2 COMBINATION OF AN ADENOSINE A2A-RECEPTOR AGONIST AND TIOTROPIUM OR A DERIVATIVE THEREOF FOR TREATING OBSTRUCTIVE AIRWAYS Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-03-17 EP claimed
US-20030013675-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-01-16 US claimed
WO-2002094273-A2 COMBINATION OF AN ADENOSINE A2A-RECEPTOR AGONIST AND TIOTROPIUM OR A DERIVATIVE THEREOF FOR TREATING OBSTRUCTIVE AIRWAYS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2002-11-28 WO claimed
US-20020032168-A1 Purine derivatives PFIZER INC. 2002-03-14 US claimed
US-7238676-B2 Purine derivatives PFIZER INC. (US) 2007-07-03 US disclosed
US-7238676-B2 Purine derivatives PFIZER INC. (US) 2007-07-03 US disclosed
US-7238676-B2 Purine derivatives PFIZER INC. (US) 2007-07-03 US disclosed
US-20050250730-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-11-10 US disclosed
US-20050209185-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-09-22 US disclosed
US-6921753-B2 Purine derivatives PFIZER INC (US) 2005-07-26 US disclosed
US-20040209916-A1 Combination therapies PFIZER INC 2004-10-21 US disclosed
EP-1296996-B1 PURINE DERIVATIVES PFIZER LTD (GB) 2004-05-26 EP disclosed
EP-1397140-A2 COMBINATION OF AN ADENOSINE A2A-RECEPTOR AGONIST AND TIOTROPIUM OR A DERIVATIVE THEREOF FOR TREATING OBSTRUCTIVE AIRWAYS Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-03-17 EP disclosed
US-20030013675-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-01-16 US disclosed
WO-2002094273-A2 COMBINATION OF AN ADENOSINE A2A-RECEPTOR AGONIST AND TIOTROPIUM OR A DERIVATIVE THEREOF FOR TREATING OBSTRUCTIVE AIRWAYS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2002-11-28 WO disclosed
US-20020032168-A1 Purine derivatives PFIZER INC. 2002-03-14 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 (5 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-20050209185-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885ADORA3 2/4885ADORA2B 3/4885
US-20040209916-A1 Combination therapies ADRA2C, ADRB2, ADRA2A ADORA2A 10/4885ADORA3 13/4885ADORA2B 12/4885
US-20030013675-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885ADORA3 2/4885ADORA2B 3/4885
US-20020032168-A1 Purine derivatives ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA2B 4/4885
US-20050250730-A1 Combination of an adenosine A2A-receptor agonist and tiotropium or a derivative thereof for treating obstructive airways and other inflammatory diseases ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885ADORA3 2/4885ADORA2B 3/4885

“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.