SCHEMBL715835

SCHEMBL715835

CC(C)(C)c1ccc(C[Zn]Br)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.44
KCNH2 Q12809 1/20 0.42
TP53 P04637 1/20 0.42
LMNA P02545 1/20 0.42
TYR P14679 1/20 0.42
BCHE P06276 2/20 0.42
ACHE P22303 2/20 0.42
APP P05067 1/20 0.40
SIGMAR1 Q99720 1/20 0.38
ADRA2A P08913 1/20 0.38
ADRA2B P18089 1/20 0.38
ADRA2C P18825 1/20 0.38
ADRA1D P25100 1/20 0.38
HTR1D P28221 1/20 0.38
HTR1B P28222 1/20 0.38
ADRA1A P35348 1/20 0.38
ADRA1B P35368 1/20 0.38
KDM1A O60341 1/20 0.38
EPHX2 P34913 4/20 0.37
NR1H4 Q96RI1 3/20 0.37

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
SCHEMBL121893 0.75 TSHR (0.48) TSHRKCNH2TP53LMNATYR
SCHEMBL12604690 0.75 TSHR (0.48) TSHRKCNH2TP53LMNATYR
SCHEMBL348623 0.74 TSHR (0.52) TSHRKCNH2TP53LMNATYR
SCHEMBL7456580 0.74 KCNH2 (0.59) TSHRKCNH2TP53LMNATYR
SCHEMBL4621865 0.73 TSHR (0.46) TSHRKCNH2TP53LMNATYR
SCHEMBL2273380 0.73 TSHR (0.46) TSHRKCNH2TP53LMNATYR
SCHEMBL424728 0.72 TSHR (0.73) TSHRLMNATYRBCHEACHE
SCHEMBL338386 0.72 BCHE (0.52) TSHRKCNH2TP53LMNATYR
SCHEMBL4924208 0.72 IDO1 (0.48) TSHRKCNH2TP53LMNAACHE
SCHEMBL158407 0.72 TP53 (0.46) TSHRTP53LMNACA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2816040-B1 Process for the production of CCR2 receptor antagonists and intermediates thereof CENTREXION THERAPEUTICS CORP (US) 2018-10-17 EP disclosed
EP-2379525-B1 CYCLIC PYRIMIDIN-4-CARBOXAMIDES AS CCR2 RECEPTOR ANTAGONISTS FOR TREATMENT OF INFLAMMATION, ASTHMA AND COPD BOEHRINGER INGELHEIM INT (DE) 2015-07-29 EP disclosed
US-9067951-B2 Process and intermediates for the production of CCR2 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-06-30 US disclosed
EP-2816040-A1 Process for the production of CCR2 receptor antagonists and intermediates thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-12-24 EP disclosed
US-20140336374-A1 PROCESS AND INTERMEDIATES FOR THE PRODUCTION OF CCR2 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-13 US disclosed
US-8835440-B2 Cyclic pyrimidin-4-carboxamides as CCR2 receptor antagonists for treatment of inflammation, asthma and COPD BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-09-16 US disclosed
US-20130324517-A1 CYCLIC PYRIMIDIN-4-CARBOXAMIDES AS CCR2 RECEPTOR ANTAGONISTS FOR TREATMENT OF INFLAMMATION, ASTHMA AND COPD BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-12-05 US disclosed
US-20120053164-A1 CYCLIC PYRIMIDIN-4-CARBOXAMIDES AS CCR2 RECEPTOR ANTAGONISTS FOR TREATMENT OF INFLAMMATION, ASTHMA AND COPD BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-03-01 US disclosed
EP-2379525-A1 CYCLIC PYRIMIDIN-4-CARBOXAMIDES AS CCR2 RECEPTOR ANTAGONISTS FOR TREATMENT OF INFLAMMATION, ASTHMA AND COPD Boehringer Ingelheim International GmbH (DE) 2011-10-26 EP disclosed
WO-2010070032-A1 CYCLIC PYRIMIDIN-4-CARBOXAMIDES AS CCR2 RECEPTOR ANTAGONISTS FOR TREATMENT OF INFLAMMATION, ASTHMA AND COPD BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-06-24 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 (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-20120053164-A1 CYCLIC PYRIMIDIN-4-CARBOXAMIDES AS CCR2 RECEPTOR ANTAGONISTS FOR TREATMENT OF INFLAMMATION, ASTHMA AND COPD CCR2, CCR1, CCR5 TSHR 832/4885KCNH2 1809/4885TP53 4604/4885
US-20140336374-A1 PROCESS AND INTERMEDIATES FOR THE PRODUCTION OF CCR2 ANTAGONISTS CCR2, CCR5, CCR1 TSHR 579/4885KCNH2 4237/4885TP53 4153/4885
US-20130324517-A1 CYCLIC PYRIMIDIN-4-CARBOXAMIDES AS CCR2 RECEPTOR ANTAGONISTS FOR TREATMENT OF INFLAMMATION, ASTHMA AND COPD CCR2, CCR5, CCR1 TSHR 975/4885KCNH2 2794/4885TP53 4595/4885

“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.