SCHEMBL7269366

SCHEMBL7269366

CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCC)c1=O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 14/20 1.00
ADORA2A P29274 10/20 0.77
ADORA2B P29275 7/20 0.77
ADORA3 P0DMS8 4/20 0.77
SLC6A3 Q01959 1/20 0.77
SLC22A6 Q4U2R8 1/20 0.77
SLC22A8 Q8TCC7 1/20 0.77
SLC22A11 Q9NSA0 1/20 0.77
MEN1 O00255 1/20 0.61
MAPT P10636 1/20 0.61
KMT2A Q03164 1/20 0.61

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
SCHEMBL31060755 0.94 ADORA1 (0.89) ADORA1ADORA2AADORA2BADORA3SLC6A3
SCHEMBL14903094 0.93 ADORA1 (0.86) ADORA1ADORA2AADORA2BADORA3SLC6A3
SCHEMBL7759755 0.89 ADORA1 (0.80) ADORA1ADORA2AADORA2BADORA3SLC6A3
SCHEMBL7958489 0.89 ADORA1 (0.80) ADORA1ADORA2AADORA2BADORA3SLC6A3
Rolofylline SCHEMBL720438 0.87 ADORA1 (1.00) ADORA1ADORA2AADORA2BADORA3SLC6A3
SCHEMBL7760149 0.86 ADORA1 (0.75) ADORA1ADORA2AADORA2BADORA3SLC6A3
SCHEMBL7473253 0.86 ADORA1 (0.76) ADORA1ADORA2AADORA2BADORA3SLC6A3
SCHEMBL1567053 0.86 ADORA1 (0.74) ADORA1ADORA2AADORA2BADORA3SLC6A3
SCHEMBL1566331 0.85 ADORA1 (0.73) ADORA1ADORA2AADORA2BADORA3SLC6A3
SCHEMBL1566743 0.85 ADORA1 (0.73) ADORA1ADORA2AADORA2BADORA3SLC6A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130274348-A1 ORALLY DISINTEGRATING TABLET KYOWA HAKKO KIRIN CO., LTD. (JP) 2013-10-17 US disclosed
US-20130109645-A1 ADENOSINE RECEPTOR AGONISTS FOR THE TREATMENT AND PREVENTION OF VASCULAR OR JOINT CAPSULE CALCIFICATION DISORDERS The united States of America,as represented by Secretary,Dept.,of Health and Human Services (US) 2013-05-02 US disclosed
US-20070293463-A1 METHOD FOR SHORTENING HOSPITAL STAY IN PATIENTS WITH CONGESTIVE HEART FAILURE AND ACUTE FLUID OVERLOAD NOVACARDIA, INC. 2007-12-20 US disclosed
US-20070293463-A1 METHOD FOR SHORTENING HOSPITAL STAY IN PATIENTS WITH CONGESTIVE HEART FAILURE AND ACUTE FLUID OVERLOAD NOVACARDIA, INC. 2007-12-20 US disclosed
EP-0415456-B1 Xanthine compounds KYOWA HAKKO KOGYO KK (JP) 1996-06-26 EP disclosed
US-5525607-A DIURETICS, BRONCHODILATORS, RENAL PROTECTING AGENTS KYOWA HAKKO KOGYO CO., LTD (JP) 1996-06-11 US disclosed
US-5290782-A Bronchodilator agents, diuretics for renal protective agents KYOWA HAKKO KOGYO CO., LTD. (JP) 1994-03-01 US disclosed
EP-0501379-A2 Xanthine compounds KYOWA HAKKO KOGYO CO., LTD. (JP) 1992-09-02 EP disclosed
EP-0415456-A2 Xanthine compounds KYOWA HAKKO KOGYO CO., LTD. (JP) 1991-03-06 EP 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-20130109645-A1 ADENOSINE RECEPTOR AGONISTS FOR THE TREATMENT AND PREVENTION OF VASCULAR OR JOINT CAPSULE CALCIFICATION DISORDERS NT5E, NT5C2, NT5C3B ADORA1 9/4885ADORA2A 4/4885ADORA2B 10/4885
US-20130274348-A1 ORALLY DISINTEGRATING TABLET SI, TREH, DDOST ADORA1 2613/4885ADORA2A 4145/4885ADORA2B 3915/4885
US-20070293463-A1 METHOD FOR SHORTENING HOSPITAL STAY IN PATIENTS WITH CONGESTIVE HEART FAILURE AND ACUTE FLUID OVERLOAD AVPR2, NPPA, SLC5A2 ADORA1 1487/4885ADORA2A 708/4885ADORA2B 1729/4885

“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.