SCHEMBL1945404

SCHEMBL1945404

Nc1cc(=O)[nH]c(=O)n1CC1CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 1.00
CYP3A4 P08684 2/20 1.00
KMT2A Q03164 2/20 1.00
MEN1 O00255 1/20 1.00
SMN1; SMN2 Q16637 1/20 1.00
HPGD P15428 1/20 0.53
L3MBTL1 Q9Y468 1/20 0.50
TSHR P16473 1/20 0.47
MTNR1A P48039 2/20 0.43
MTNR1B P49286 2/20 0.43
GRIN1 Q05586 7/20 0.40
GRIN2B Q13224 7/20 0.40
PDE5A O76074 2/20 0.40
PDE4A P27815 2/20 0.40
PDE4B Q07343 2/20 0.40
PDE4C Q08493 2/20 0.40
PDE4D Q08499 2/20 0.40
MTOR P42345 3/20 0.36
MAP3K11 Q16584 1/20 0.35
PIK3CA P42336 1/20 0.35

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
SCHEMBL10735070 0.92 KMT2A (0.85) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL1959768 0.85 ALDH1A1 (0.73) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL11030994 0.81 ALDH1A1 (0.69) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL4043882 0.79 ALDH1A1 (0.66) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL4041385 0.79 ALDH1A1 (0.65) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL1960103 0.78 KMT2A (0.63) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL1545981 0.76 MEN1 (0.61) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL243853 0.74 KMT2A (0.59) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL2328939 0.74 ALDH1A1 (0.59) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2
SCHEMBL6224523 0.72 ALDH1A1 (0.56) ALDH1A1CYP3A4KMT2AMEN1SMN1; SMN2

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 27 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-2009088518-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS FOR THE TREATMENT OF CANCER CV THERAPEUTICS, INC. (US) 2009-07-16 WO disclosed
US-20080318983-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS GILEAD SCIENCES, INC. 2008-12-25 US disclosed
US-6977300-B2 A2B adenosine receptor antagonists CV THERAPEUTICS, INC. (US) 2005-12-20 US disclosed
US-20050261316-A1 A2B Adenosine receptor antagonists CV THERAPEUTICS, INC. 2005-11-24 US disclosed
US-20050101778-A1 A2B adenosine receptor antagonists GILEAD SCIENCES, INC. 2005-05-12 US disclosed
US-20050038045-A1 A2B adenosine receptor antagonists CV THERAPEUTICS, INC. 2005-02-17 US disclosed
US-6825349-B2 PURINE DERIVATIVES FOR TREATMENT OF GASTROINTESTINAL DISORDERS, IMMUNOLOGICAL DISORDERS, NEUROLOGICAL DISORDERS CV THERAPEUTICS INC. 2004-11-30 US disclosed
EP-1444233-A2 A 2B? ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2004-08-11 EP 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-0386683-A2 Xanthine derivatives having bronchodilating activity, a process for the preparation thereof and pharmaceutical compositions containing them POLI INDUSTRIA CHIMICA S.p.A. (IT) 1990-09-12 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 (10 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 ALDH1A1 875/4885CYP3A4 1981/4885KMT2A 2668/4885
US-20050038045-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA1 ALDH1A1 875/4885CYP3A4 1981/4885KMT2A 2668/4885
US-20050101778-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA1 ALDH1A1 505/4885CYP3A4 1629/4885KMT2A 2260/4885
US-20100222300-A1 A2B Adenosine Receptor Antagonists ADORA2B, ADORA2A, ADORA1 ALDH1A1 875/4885CYP3A4 1981/4885KMT2A 2668/4885
US-20030139428-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA1 ALDH1A1 691/4885CYP3A4 1327/4885KMT2A 2479/4885
US-20030229106-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA1 ALDH1A1 691/4885CYP3A4 1327/4885KMT2A 2479/4885
US-20080318983-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS ADORA2B, ADORA2A, ADORA1 ALDH1A1 443/4885CYP3A4 1881/4885KMT2A 2344/4885
US-20050261316-A1 A2B Adenosine receptor antagonists ADORA2B, ADORA2A, ADORA1 ALDH1A1 875/4885CYP3A4 1981/4885KMT2A 2668/4885
US-20130123280-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS ADORA2B, ADORA2A, ADORA1 ALDH1A1 875/4885CYP3A4 1981/4885KMT2A 2668/4885
US-20110130362-A1 A2B ADENOSINE RECEPTOR ANTAGONISTS ADORA2B, ADORA2A, ADORA1 ALDH1A1 875/4885CYP3A4 1981/4885KMT2A 2668/4885

“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.