SCHEMBL3629338

SCHEMBL3629338

O=[C]C(CC(=O)O)NC(=O)CCCCCS

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FOLH1 Q04609 3/20 0.42
HDAC3 O15379 11/20 0.41
HDAC1 Q13547 11/20 0.41
HDAC2 Q92769 11/20 0.41
HDAC10 Q969S8 11/20 0.41
HDAC11 Q96DB2 11/20 0.41
HDAC8 Q9BY41 11/20 0.41
HDAC6 Q9UBN7 11/20 0.41
HDAC4 P56524 10/20 0.41
HDAC7 Q8WUI4 10/20 0.41
HDAC9 Q9UKV0 10/20 0.41
HDAC5 Q9UQL6 10/20 0.41
PLA2G2C Q5R387 1/20 0.36
MEN1 O00255 1/20 0.35
FAAH O00519 1/20 0.35
MAPK1 P28482 1/20 0.35
KMT2A Q03164 1/20 0.35
PLA2G10 O15496 1/20 0.33
ITGB3 P05106 2/20 0.33
ITGA2B P08514 2/20 0.33

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
SCHEMBL21724599 0.84 FAAH (0.54) HDAC11PLA2G2CMEN1FAAHMAPK1
SCHEMBL3628190 0.84 KMT2A (0.46) FOLH1HDAC3HDAC1HDAC2HDAC10
SCHEMBL21724577 0.84 FAAH (0.54) HDAC11PLA2G2CMEN1FAAHMAPK1
SCHEMBL21724159 0.84 FAAH (0.54) HDAC11PLA2G2CMEN1FAAHMAPK1
SCHEMBL21724579 0.82 FAAH (0.51) HDAC11PLA2G2CMEN1FAAHMAPK1
SCHEMBL3625944 0.82 CYP2D6 (0.44) FOLH1HDAC3HDAC1HDAC2HDAC10
SCHEMBL8399871 0.79 PHF8 (0.41) FOLH1ITGB3ITGA2B
SCHEMBL15524955 0.78 NOD1 (0.54) FOLH1
SCHEMBL21724532 0.76 HDAC3 (0.39) HDAC3HDAC1HDAC2HDAC8HDAC6
SCHEMBL3626727 0.75 PTGS1 (0.56) HDAC3HDAC1HDAC2HDAC10HDAC11

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-9522916-B2 A1 adenosine receptor antagonists WILSON CONSTANCE NEELY (US) 2016-12-20 US disclosed
US-20140031375-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS WILSON CONSTANCE NEELY (US) 2014-01-30 US disclosed
EP-2222676-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS Endacea, Inc. (US) 2010-09-01 EP disclosed
WO-2009086077-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2009-07-09 WO disclosed
US-20090068101-A9 A1 Adenosine Receptor Antagonists ENDACEA, INC. (US) 2009-03-12 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-20070274910-A1 e.g. 3-[2-(2-Aminophenyl)ethyl]-8-benzyl-7-(2-methylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility ENDACEA, INC. (US) 2007-11-29 US disclosed
US-7247639-B2 A1 adenosine receptor antagonists ENDACEA, INC. (US) 2007-07-24 US disclosed
EP-1636230-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS Endacea, Inc. (US) 2006-03-22 EP 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
WO-2004110379-A2 A1 ADENOSINE RECEPTOR ANTAGONISTS ENDACEA, INC. (US) 2004-12-23 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 (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-20070282105-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA3, ADORA2A FOLH1 1642/4885HDAC3 4198/4885HDAC1 4369/4885
US-20070274910-A1 e.g. 3-[2-(2-Aminophenyl)ethyl]-8-benzyl-7-(2-methylamino)ethyl-1-propylxanthine; A1-adenosine receptor antagonist; antiallergen, antiinflammatory agent; AIDS and immune deficiency disorders, asthma; good water solubility HRH3, HRH1, HRH2 FOLH1 692/4885HDAC3 4325/4885HDAC1 4652/4885
US-20140031375-A1 A1 ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA2A, ADORA3 FOLH1 2064/4885HDAC3 4317/4885HDAC1 3378/4885
US-20050187226-A1 A1 adenosine receptor antagonists ADORA1, ADORA2A, ADORA3 FOLH1 996/4885HDAC3 3818/4885HDAC1 3836/4885
US-20090068101-A9 A1 Adenosine Receptor Antagonists ADORA1, ADORA3, ADORA2A FOLH1 282/4885HDAC3 2218/4885HDAC1 3481/4885

“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.