SCHEMBL4540164

SCHEMBL4540164

Fc1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1

nearest known ligand 0.74

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 13/20 0.74
NR3C2 P08235 3/20 0.62
PTGS1 P23219 9/20 0.59
CYP1A2 P05177 1/20 0.50
CYP3A4 P08684 1/20 0.50
CYP2C9 P11712 1/20 0.50
TSHR P16473 1/20 0.50
CYP2C19 P33261 1/20 0.50
THPO P40225 1/20 0.50
BLM P54132 1/20 0.50
PMP22 Q01453 1/20 0.50
HIF1A Q16665 1/20 0.50
NPSR1 Q6W5P4 1/20 0.50

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
SCHEMBL4538661 0.85 NR3C2 (0.65) PTGS2NR3C2PTGS1
SCHEMBL4539672 0.77 NR3C2 (1.00) PTGS2NR3C2PTGS1
SCHEMBL4537960 0.77 NR3C2 (0.58) PTGS2NR3C2
SCHEMBL4587051 0.76 PTGS2 (0.73) PTGS2PTGS1CYP3A4CYP2C9TSHR
SCHEMBL8265772 0.76 PTGS2 (0.73) PTGS2PTGS1CYP3A4CYP2C9TSHR
SCHEMBL8917353 0.76 PTGS2 (0.68) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL18448102 0.76 PTGS2 (0.72) PTGS2PTGS1CYP3A4CYP2C9TSHR
SCHEMBL27602805 0.75 PTGS1 (0.82) PTGS2PTGS1
SCHEMBL7113078 0.75 PTGS2 (1.00) PTGS2PTGS1CYP1A2CYP3A4CYP2C9
SCHEMBL5229949 0.74 PTGS2 (1.00) PTGS2PTGS1CYP3A4CYP2C9TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8722709-B2 Mineralocorticoid receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-13 US disclosed
US-8722709-B2 Mineralocorticoid receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-13 US disclosed
US-8722709-B2 Mineralocorticoid receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-13 US disclosed
EP-2638012-A1 PYRIDYL UREAS AS MINERALOCORTICOID RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2013-09-18 EP disclosed
US-20120289551-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2012-11-15 US disclosed
US-20120289551-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2012-11-15 US disclosed
US-20120289551-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH 2012-11-15 US disclosed
WO-2012064631-A1 PYRIDYL UREAS AS MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-18 WO disclosed
WO-2012064631-A1 PYRIDYL UREAS AS MINERALOCORTICOID RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-18 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 (1 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-20120289551-A1 MINERALOCORTICOID RECEPTOR ANTAGONISTS NR3C2, MC2R, AVPR2 PTGS2 732/4885NR3C2 1/4885PTGS1 597/4885

“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.