SCHEMBL568295

SCHEMBL568295

CC[C@H](NC(=O)OC(C)(C)C)c1cc[n+]([O-])c(S(C)(=O)=O)c1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 4/20 0.36
CTSS P25774 2/20 0.36
CTSK P43235 2/20 0.36
CA1 P00915 1/20 0.36
CA4 P22748 1/20 0.36
CA7 P43166 1/20 0.36
CA9 Q16790 1/20 0.36
MMP13 P45452 2/20 0.36
ALDH1A1 P00352 4/20 0.34
LMNA P02545 3/20 0.34
PKM P14618 3/20 0.34
HPGD P15428 3/20 0.34
HTT P42858 3/20 0.34
NPSR1 Q6W5P4 3/20 0.34
TSHR P16473 2/20 0.34
KMT2A Q03164 2/20 0.34
HSD17B10 Q99714 2/20 0.34
MEN1 O00255 1/20 0.34
ALOX15 P16050 1/20 0.34
XBP1 P17861 1/20 0.34

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
SCHEMBL568611 0.76 CCR1 (0.46) CA2ALDH1A1LMNAPKMHPGD
SCHEMBL5107118 0.75 CTSK (0.42) CA2CTSSCTSKCA1CA4
SCHEMBL5212724 0.71 CTSK (0.56) CTSSCTSKALDH1A1LMNAHPGD
SCHEMBL9608914 0.71 CTSK (0.56) CTSSCTSKALDH1A1LMNAHPGD
SCHEMBL12203909 0.71 CTSK (0.56) CTSSCTSKALDH1A1LMNAHPGD
SCHEMBL6680680 0.70 CTSK (0.43) CA2CTSSCTSKALDH1A1FAAH
SCHEMBL14436615 0.70 CTSS (0.49) CTSSCTSKFAAH
SCHEMBL321824 0.69 KCNK3 (0.48) CTSSCTSKALDH1A1KMT2AFAAH
SCHEMBL15241731 0.69 FAAH (0.57) CTSSCTSKALDH1A1LMNATSHR
SCHEMBL15092632 0.69 MAPT (0.48) CTSSCTSKALDH1A1LMNAPKM

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 13 patents. 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-2346868-B1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2016-01-27 EP disclosed
US-8338610-B2 Pyridinyl compounds useful as intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-25 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
US-20120035370-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-09 US disclosed
US-8063065-B2 Azaindazole compounds as CCR1 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-22 US disclosed
US-20110086846-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-04-14 US 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 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 CA2 2686/4885CTSS 3780/4885CTSK 2807/4885
US-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists CCR1, CCR3, CCR4 CA2 2686/4885CTSS 3780/4885CTSK 2807/4885
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates CCR1, CCRL2, CCR4 CA2 3968/4885CTSS 3464/4885CTSK 2928/4885
US-20120035370-A1 Azaindazole Compounds As CCR1 Receptor Antagonists CCR1, CCR3, CCR4 CA2 2771/4885CTSS 3929/4885CTSK 2922/4885

“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.