SCHEMBL613303

SCHEMBL613303

CN(C)c1cccc(C2(O)CCC3(CC2)OCCO3)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.42
TSHR P16473 1/20 0.42
OPRL1 P41146 4/20 0.41
OPRM1 P35372 3/20 0.41
OPRK1 P41145 3/20 0.41
HCRTR2 O43614 1/20 0.40
SLC6A4 P31645 2/20 0.37
SLC6A3 Q01959 2/20 0.37
ICMT O60725 2/20 0.37
CCR2 P41597 1/20 0.34
KCNH2 Q12809 1/20 0.34
KDM4E B2RXH2 2/20 0.33
HTR7 P34969 1/20 0.33
GSK3B P49841 1/20 0.33
OPRD1 P41143 1/20 0.32
BACE1 P56817 1/20 0.32
HDAC3 O15379 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32

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
SCHEMBL615022 0.81 OPRL1 (0.47) ALDH1A1TSHROPRL1OPRM1OPRK1
SCHEMBL613906 0.80 OPRM1 (0.49) ALDH1A1OPRL1OPRM1OPRK1SLC6A3
SCHEMBL5736003 0.80 KDM4E (0.45) ALDH1A1TSHROPRL1OPRM1OPRK1
SCHEMBL13130325 0.78 OPRM1 (0.35) ALDH1A1OPRL1OPRM1OPRK1SLC6A4
SCHEMBL731991 0.77 OPRL1 (0.49) ALDH1A1OPRL1OPRM1OPRK1SLC6A4
SCHEMBL615305 0.77 OPRM1 (0.53) ALDH1A1OPRL1OPRM1OPRK1SLC6A4
SCHEMBL613800 0.77 SMN1; SMN2 (0.35) OPRL1OPRM1OPRK1SLC6A4SLC6A3
SCHEMBL2876015 0.77 OPRM1 (0.40) ALDH1A1TSHROPRL1OPRM1OPRK1
SCHEMBL615016 0.76 MEN1 (0.43) ALDH1A1TSHROPRL1OPRM1OPRK1
SCHEMBL612712 0.76 OPRL1 (0.52) ALDH1A1OPRL1OPRM1OPRK1OPRD1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2419419-B1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2014-12-03 EP disclosed
EP-2419419-B1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2014-12-03 EP disclosed
US-8513229-B2 4-Azetidinyl-1-phenyl-cyclohexane antagonists of CCR2 JANSSEN PHARMACEUTICA NV (BE) 2013-08-20 US disclosed
US-8513229-B2 4-Azetidinyl-1-phenyl-cyclohexane antagonists of CCR2 JANSSEN PHARMACEUTICA NV (BE) 2013-08-20 US disclosed
EP-2419419-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 Janssen Pharmaceutica, N.V. (BE) 2012-02-22 EP disclosed
US-20120040960-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2012-02-16 US disclosed
US-20120040960-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2012-02-16 US disclosed
WO-2010121046-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2010-10-21 WO disclosed
WO-2010121046-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2010-10-21 WO disclosed
US-20100267689-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N. V. (BE) 2010-10-21 US disclosed
US-20100267689-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N. V. (BE) 2010-10-21 US 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-20120040960-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 CCR2, CCR1, CCR5 ALDH1A1 458/4885TSHR 967/4885OPRL1 48/4885
US-20100267689-A1 4-AZETIDINYL-1-PHENYL-CYCLOHEXANE ANTAGONISTS OF CCR2 CCR2, CCR1, CCR5 ALDH1A1 458/4885TSHR 967/4885OPRL1 48/4885

“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.