SCHEMBL2595414

SCHEMBL2595414

CCOc1ccccc1C(=O)CCc1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CCR1 P32246 2/20 0.41
GAA P10253 1/20 0.39
KDM4E B2RXH2 1/20 0.37
LMNA P02545 1/20 0.36
ALDH1A1 P00352 1/20 0.36
HTT P42858 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
IRAK4 Q9NWZ3 3/20 0.36
POLB P06746 1/20 0.35
TSHR P16473 1/20 0.35
ALOX15 P16050 1/20 0.35
HSD17B10 Q99714 1/20 0.35
GPR119 Q8TDV5 2/20 0.35
SPR P35270 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
SCHEMBL15312954 0.85 CCR1 (0.42) CCR1GAAKDM4ELMNAALDH1A1
SCHEMBL1775261 0.83 POLB (0.46) CCR1GAAKDM4ELMNAALDH1A1
SCHEMBL13523714 0.81 GAA (0.50) CCR1GAAKDM4ELMNAALDH1A1
SCHEMBL13045935 0.81 GAA (0.44) CCR1GAAKDM4ELMNAALDH1A1
SCHEMBL1774525 0.80 GAA (0.43) CCR1GAAKDM4EIRAK4POLB
SCHEMBL2593635 0.79 POLB (0.44) CCR1GAAKDM4ELMNAALDH1A1
SCHEMBL1774312 0.78 GAA (0.41) CCR1GAAKDM4ELMNAPOLB
SCHEMBL13169907 0.78 GAA (0.46) CCR1GAAKDM4ELMNAALDH1A1
SCHEMBL1228543 0.78 CCR1 (0.48) CCR1GAAALDH1A1SMN1; SMN2IRAK4
SCHEMBL1120082 0.77 GAA (0.47) CCR1GAAKDM4ELMNAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2563786-B1 Ketoheteroarylpiperidine and piperazine derivatives as fungicides BAYER IP GMBH (DE) 2016-11-02 EP disclosed
US-9357779-B2 Ketoheteroarylpiperdine and -piperazine derivatives as fungicides BAYER INTELLECTUAL PROPERTY GMBH (DE) 2016-06-07 US disclosed
US-9220266-B2 Ketoheteroarylpiperidine and -piperazine derivatives as fungicides BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-12-29 US disclosed
US-20130274292-A1 Ketoheteroarylpiperdine and -Piperazine Derivatives as Fungicides BAYER CROPSCIENCE AG (DE) 2013-10-17 US disclosed
EP-2563786-A1 KETOHETEROARYLPIPERIDINE AND KETOHETEROARYLPIPERAZINE DERIVATES AS FUNGICIDES Bayer CropScience AG (DE) 2013-03-06 EP disclosed
US-20110312999-A1 Ketoheteroarylpiperidine and -Piperazine Derivatives as Fungicides BAYER CROPSCIENCE AG (DE) 2011-12-22 US disclosed
WO-2011134969-A1 KETOHETEROARYLPIPERIDINE AND KETOHETEROARYLPIPERAZINE DERIVATES AS FUNGICIDES BAYER CROPSCIENCE AG (DE) 2011-11-03 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-20130274292-A1 Ketoheteroarylpiperdine and -Piperazine Derivatives as Fungicides CYP4Z1, CYP51A1, CYP1A1 CCR1 939/4885GAA 234/4885KDM4E 95/4885
US-20110312999-A1 Ketoheteroarylpiperidine and -Piperazine Derivatives as Fungicides CYP4Z1, CYP51A1, KCNH1 CCR1 1075/4885GAA 209/4885KDM4E 68/4885

“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.