SCHEMBL567441

SCHEMBL567441

CC[C@H](N[S+]([O-])C(C)(C)C)c1ccnc(C(N)=O)c1

nearest known ligand 0.32

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 1/20 0.32
KDM4E B2RXH2 2/20 0.32
ALDH1A1 P00352 1/20 0.32
HPGD P15428 1/20 0.32
HSD17B10 Q99714 1/20 0.32
RPS6KB1 P23443 5/20 0.32
NR3C2 P08235 2/20 0.32
OPRM1 P35372 5/20 0.31
ASPH Q12797 1/20 0.31
KDM8 Q8N371 1/20 0.31
CCR1 P32246 2/20 0.31
CYP3A4 P08684 1/20 0.31
AKT1 P31749 2/20 0.31
SMYD3 Q9H7B4 1/20 0.31
AR P10275 1/20 0.30

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
SCHEMBL12264524 1.00 GSK3B (0.32) GSK3BKDM4EALDH1A1HPGDHSD17B10
SCHEMBL567442 1.00 GSK3B (0.32) GSK3BKDM4EALDH1A1HPGDHSD17B10
SCHEMBL17451414 0.89 KDM4E (0.37) KDM4EALDH1A1ASPHKDM8AR
SCHEMBL13622740 0.81 NOS3 (0.37) KDM4E
SCHEMBL17461530 0.79 MASTL (0.39) GSK3BKDM4ERPS6KB1NR3C2OPRM1
SCHEMBL30770755 0.79 AR (0.34) AR
SCHEMBL3439407 0.79 AR (0.34) AR
SCHEMBL2403986 0.79 AR (0.34) AR
SCHEMBL568395 0.79 AR (0.34) AR
SCHEMBL3439408 0.77 CCR1 (0.40) CCR1CYP3A4

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
EP-2346868-B1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2016-01-27 EP disclosed
EP-2297112-B1 PYRAZOLE COMPOUNDS AS CCR1 ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2013-04-03 EP disclosed
EP-2297112-B1 PYRAZOLE COMPOUNDS AS CCR1 ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2013-04-03 EP disclosed
US-8338610-B2 Pyridinyl compounds useful as intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-25 US disclosed
US-8338610-B2 Pyridinyl compounds useful as intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-25 US disclosed
US-8293917-B2 Pyrazole compounds as CCR1 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-23 US disclosed
US-8293917-B2 Pyrazole compounds as CCR1 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-23 US disclosed
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-31 US disclosed
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-31 US disclosed
US-8163918-B2 Azaindazole compounds as CCR1 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-04-24 US disclosed
EP-2346868-A1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-27 EP disclosed
US-20110086846-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-04-14 US disclosed
US-20110086846-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-04-14 US disclosed
EP-2297112-A1 PYRAZOLE COMPOUNDS AS CCR1 ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2011-03-23 EP disclosed
US-7879873-B2 Azaindazole compounds as CCR1 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-02-01 US disclosed
US-7879873-B2 Azaindazole compounds as CCR1 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-02-01 US disclosed
US-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-15 US disclosed
US-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-15 US disclosed
WO-2010036632-A1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-01 WO disclosed
WO-2009137338-A1 PYRAZOLE COMPOUNDS AS CCR1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-11-12 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-20110086846-A1 Azaindazole Compounds As CCR1 Receptor Antagonists CCR1, CCR3, CCR4 GSK3B 4287/4885KDM4E 2535/4885ALDH1A1 523/4885
US-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists CCR1, CCR3, CCR4 GSK3B 4287/4885KDM4E 2535/4885ALDH1A1 523/4885
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates CCR1, CCRL2, CCR4 GSK3B 4006/4885KDM4E 4454/4885ALDH1A1 268/4885

“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.