SCHEMBL3729989

SCHEMBL3729989

NC(=O)c1cc(Cl)ccc1OCc1ccccc1

nearest known ligand 0.64

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PTGER1 P34995 6/20 0.64
KMT2A Q03164 1/20 0.58
LRRK2 Q5S007 1/20 0.57
PARP1 P09874 2/20 0.55
CYP2C9 P11712 1/20 0.54
PARP2 Q9UGN5 1/20 0.54
CNR1 P21554 1/20 0.54
CCR5 P51681 2/20 0.53
MRGPRX4 Q96LA9 2/20 0.52
FOLH1 Q04609 1/20 0.52

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
SCHEMBL1425720 0.88 PTGER1 (0.56) PTGER1KMT2APARP1PARP2CNR1
SCHEMBL487486 0.88 PTGER1 (0.75) PTGER1KMT2ALRRK2CYP2C9MRGPRX4
SCHEMBL12505359 0.87 PARP1 (0.54) PTGER1KMT2ALRRK2PARP1PARP2
SCHEMBL5110061 0.87 PTGER1 (0.81) PTGER1CYP2C9
SCHEMBL5460706 0.87 PTGER1 (0.65) PTGER1KMT2ALRRK2CYP2C9MRGPRX4
SCHEMBL17041323 0.86 KMT2A (0.65) PTGER1KMT2ALRRK2CYP2C9MRGPRX4
SCHEMBL4722050 0.85 PTGER1 (0.64) PTGER1KMT2ALRRK2CYP2C9CCR5
SCHEMBL29836110 0.85 PTGER1 (0.64) PTGER1KMT2ALRRK2CYP2C9CCR5
SCHEMBL321453 0.85 PARP1 (0.57) PARP1CYP2C9FOLH1
SCHEMBL1649274 0.84 PTGER1 (0.62) PTGER1KMT2ALRRK2CYP2C9MRGPRX4

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
CN-101056879-B Purine derivatives as A3 and A1 adenosine receptor agonists US GOVERNMENT (US) 2011-10-05 CN disclosed
US-7825126-B2 Purine derivatives as A3 and A1 adenosine receptor agonists THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2010-11-02 US disclosed
US-7825126-B2 Purine derivatives as A3 and A1 adenosine receptor agonists THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2010-11-02 US disclosed
EP-1675832-B1 HETEROCYCLYL COMPOUNDS GLAXO GROUP LTD (GB) 2008-02-20 EP disclosed
CN-101056879-A Purine derivatives as A3 and A1 adenosine receptor agonists US GOVERNMENT (US) 2007-10-17 CN disclosed
US-20070232626-A1 Purine Derivatives as A3 and A1 Adenosine Receptor Agonists GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPT OF HEALTH AND H (MD) 2007-10-04 US disclosed
US-20070232626-A1 Purine Derivatives as A3 and A1 Adenosine Receptor Agonists GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPT OF HEALTH AND H (MD) 2007-10-04 US disclosed
EP-1794162-A1 PURINE DERIVATIVES AS A3 AND A1 ADENOSINE RECEPTOR AGONISTS The Government of the United States of America, as repres. by the Secretary of Health and Human Services, Nat. Inst. of Health (US) 2007-06-13 EP disclosed
US-20070060596-A1 Heterocyclyl compounds GLAXO GROUP LIMITED (GB) 2007-03-15 US disclosed
US-20070060596-A1 Heterocyclyl compounds GLAXO GROUP LIMITED (GB) 2007-03-15 US disclosed
US-20070060596-A1 Heterocyclyl compounds GLAXO GROUP LIMITED (GB) 2007-03-15 US disclosed
EP-1675832-A1 HETEROCYCLYL COMPOUNDS GLAXO GROUP LIMITED (GB) 2006-07-05 EP disclosed
WO-2006031505-A1 PURINE DERIVATIVES AS A3 AND A1 ADENOSINE RECEPTOR AGONISTS GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2006-03-23 WO disclosed
WO-2005040128-A1 HETEROCYCLYL COMPOUNDS GLAXO GROUP LIMITED (GB) 2005-05-06 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 (2 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-20070060596-A1 Heterocyclyl compounds F9, F12, CYP2C9 PTGER1 1257/4885KMT2A 1134/4885LRRK2 1295/4885
US-20070232626-A1 Purine Derivatives as A3 and A1 Adenosine Receptor Agonists ADORA1, ADORA3, ADORA2A PTGER1 62/4885KMT2A 3555/4885LRRK2 2500/4885

“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.