SCHEMBL1948455

SCHEMBL1948455

CCCn1c(=O)c2[nH]c(-c3ccc(O)cc3)nc2n(CCC)c1=O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ ADORA2B P29275 12/20 1.00
▸ ADORA2A P29274 7/20 1.00
▸ ADORA1 P30542 1/20 0.77
▸ KDM4E B2RXH2 2/20 0.77
▸ MEN1 O00255 2/20 0.77
▸ ALDH1A1 P00352 2/20 0.77
▸ KMT2A Q03164 2/20 0.77
▸ HSD17B10 Q99714 2/20 0.77
▸ CYP1A2 P05177 1/20 0.77
▸ CYP3A4 P08684 1/20 0.77
▸ CYP2C9 P11712 1/20 0.77
▸ CYP2C19 P33261 1/20 0.77
▸ ADORA3 P0DMS8 2/20 0.74
▸ GLA P06280 1/20 0.74
▸ HPGD P15428 1/20 0.74
▸ TSHR P16473 1/20 0.74

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
SCHEMBL14564546 0.88 ADORA2B (0.79) ADORA2BADORA2AADORA1KDM4EMEN1
SCHEMBL7318202 0.87 ADORA2B (1.00) ADORA2BADORA2AADORA1KDM4EMEN1
SCHEMBL661108 0.87 ADORA2B (1.00) ADORA2BADORA2AADORA1KDM4EMEN1
SCHEMBL1780807 0.85 ADORA2B (0.74) ADORA2BADORA2AADORA1KDM4EMEN1
SCHEMBL1321892 0.85 ADORA2B (1.00) ADORA2BADORA2AADORA1KDM4EMEN1
SCHEMBL7313540 0.85 ADORA2B (0.78) ADORA2BADORA2AADORA1KDM4EMEN1
SCHEMBL7318262 0.84 ADORA2B (0.81) ADORA2BADORA2AADORA1KDM4EMEN1
SCHEMBL10806711 0.84 ADORA2B (0.98) ADORA2BADORA2AADORA1KDM4EMEN1
SCHEMBL7325199 0.84 ADORA2B (0.72) ADORA2BADORA2AADORA1KDM4EMEN1
Hydrochloric Acid SCHEMBL7326027 0.83 ADORA2B (0.80) ADORA2BADORA2AADORA1KDM4EMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130123280-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS GILEAD SCIENCES, INC. (US) 2013-05-16 — — US disclosed
US-8324224-B2 A2B adenosine receptor antagonists GILEAD SCIENCES, INC. (US) 2012-12-04 — — US disclosed
US-20110257127-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS GILEAD SCIENCES, INC. (US) 2011-10-20 — — US disclosed
EP-1444233-B1 A2B ADENOSINE RECEPTOR ANTAGONISTS GILEAD PALO ALTO INC (US) 2011-08-17 — — EP disclosed
US-20110130362-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS GILEAD SCIENCES, INC. (US) 2011-06-02 — — US disclosed
US-7795269-B2 A2B adenosine receptor antagonists GILEAD PALO ALTO, INC. (US) 2010-09-14 — — US disclosed
US-20100222300-A1 A2B Adenosine Receptor Antagonists GILEAD PALO ALTO, INC. (US) 2010-09-02 — — US disclosed
US-7741331-B2 A2B adenosine receptor antagonists GILEAD PALO ALTO, INC. (US) 2010-06-22 — — US disclosed
WO-2009157938-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS FOR TREATING CANCER CV THERAPEUTICS, INC. (US) 2009-12-30 — — WO disclosed
WO-2009088518-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS FOR THE TREATMENT OF CANCER CV THERAPEUTICS, INC. (US) 2009-07-16 — — WO disclosed
US-20030229106-A1 A2B adenosine receptor antagonists GILEAD SCIENCES, INC. 2003-12-11 — — US disclosed
US-20030139428-A1 A2B adenosine receptor antagonists GILEAD SCIENCES, INC. 2003-07-24 — — US disclosed
WO-2003042214-A2 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2003-05-22 — — WO disclosed
EP-0454773-A1 NOVEL PRODRUG DERIVATIVES OF BIOLOGICALLY ACTIVE AGENTS CONTAINING HYDROXYL GROUPS OR NH-ACIDIC GROUPS Bundgaard, Hans (DK) 1991-11-06 — — EP disclosed
WO-1990008128-A1 NOVEL PRODRUG DERIVATIVES OF BIOLOGICALLY ACTIVE AGENTS CONTAINING HYDROXYL GROUPS OR NH-ACIDIC GROUPS BUNDGAARD HANS (DK) 1990-07-26 — — WO disclosed
US-4696932-A ANTIALLERGENS, ANTIHISTAMINES, CARDIOTONIC AGENTS THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 1987-09-29 — — US disclosed
EP-0198921-A4 BIOLOGICALLY-ACTIVE XANTHINE DERIVATIVES. US COMMERCE (US) 1987-03-16 — — EP disclosed
EP-0198921-A1 BIOLOGICALLY-ACTIVE XANTHINE DERIVATIVES THE UNITED STATES OF AMERICA as represented by the Secretary UNITED STATES DEPARTMENT OF COMMERCE (US) 1986-10-29 — — EP disclosed
US-4612315-A Biologically-active 1,3-dipropyl-8-phenylxanthine derivatives THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 1986-09-16 — — US disclosed
WO-1986002551-A1 BIOLOGICALLY-ACTIVE XANTHINE DERIVATIVES UNITED STATES OF AMERICA, REPRESENTED BY THE UNITE (US) 1986-05-09 — — 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 (6 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-20110257127-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS ADORA2B, ADORA2A, ADORA1 ADORA2B 1/4885ADORA2A 2/4885ADORA1 3/4885
US-20100222300-A1 A2B Adenosine Receptor Antagonists ADORA2B, ADORA2A, ADORA1 ADORA2B 1/4885ADORA2A 2/4885ADORA1 3/4885
US-20030139428-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA1 ADORA2B 1/4885ADORA2A 2/4885ADORA1 3/4885
US-20030229106-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA1 ADORA2B 1/4885ADORA2A 2/4885ADORA1 3/4885
US-20130123280-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS ADORA2B, ADORA2A, ADORA1 ADORA2B 1/4885ADORA2A 2/4885ADORA1 3/4885
US-20110130362-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS ADORA2B, ADORA2A, ADORA1 ADORA2B 1/4885ADORA2A 2/4885ADORA1 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.

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