SCHEMBL628271

SCHEMBL628271

Nc1ccc(C2=CCC3(CC2)OCCO3)cn1

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TBK1 Q9UHD2 3/20 0.42
IKBKE Q14164 1/20 0.42
MTOR P42345 6/20 0.37
PIK3CA P42336 4/20 0.37
PIK3CD O00329 3/20 0.36
SUV39H2 Q9H5I1 2/20 0.35
PIK3R1 P27986 1/20 0.35
MAP4K4 O95819 1/20 0.33
MKNK1 Q9BUB5 1/20 0.33
MKNK2 Q9HBH9 1/20 0.33
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
GAA P10253 1/20 0.31
LTA4H P09960 1/20 0.31
BTK Q06187 1/20 0.30
ALOX5AP P20292 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
SCHEMBL14403246 0.83 TBK1 (0.43) TBK1IKBKESUV39H2
SCHEMBL22048234 0.80 TBK1 (0.39) TBK1IKBKESUV39H2BTK
SCHEMBL31140853 0.80 TBK1 (0.38) TBK1IKBKEPIK3CAPIK3CDSUV39H2
SCHEMBL20010338 0.80 TBK1 (0.38) TBK1IKBKEPIK3CAPIK3CDSUV39H2
SCHEMBL22047781 0.80 TBK1 (0.39) TBK1IKBKEMTORPIK3CAPIK3CD
SCHEMBL22047788 0.79 TBK1 (0.46) TBK1IKBKESUV39H2MAP4K4KDM4E
SCHEMBL16680799 0.78 PIK3CA (0.37) TBK1IKBKEMTORPIK3CASUV39H2
SCHEMBL1724962 0.75 ALDH1A1 (0.40) TBK1IKBKESUV39H2KDM4EALDH1A1
SCHEMBL2384758 0.75 HTR2C (0.40) TBK1IKBKESUV39H2
SCHEMBL745424 0.75 TBK1 (0.39) TBK1IKBKESUV39H2BTK

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
WO-2020108579-A1 AMINO-SUBSTITUTED PYRIDONE DERIVATIVE, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL USE THEREOF 上海海雁医药科技有限公司 2020-06-04 WO disclosed
EP-2419417-B1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2015-03-25 EP disclosed
EP-2419417-B1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2015-03-25 EP disclosed
US-8269015-B2 4-azetidinyl-1-heteroaryl-cyclohexane antagonists of CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2012-09-18 US disclosed
US-8269015-B2 4-azetidinyl-1-heteroaryl-cyclohexane antagonists of CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2012-09-18 US disclosed
US-8269015-B2 4-azetidinyl-1-heteroaryl-cyclohexane antagonists of CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2012-09-18 US disclosed
EP-2419417-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 Janssen Pharmaceutica, N.V. (BE) 2012-02-22 EP disclosed
WO-2010121011-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA NV (BE) 2010-10-21 WO disclosed
US-20100267688-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2010-10-21 US disclosed
US-20100267688-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 JANSSEN PHARMACEUTICA N.V. (BE) 2010-10-21 US disclosed
US-20100267688-A1 4-AZETIDINYL-1-HETEROARYL-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 (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-20100267688-A1 4-AZETIDINYL-1-HETEROARYL-CYCLOHEXANE ANTAGONISTS OF CCR2 CCR2, CCR1, CCR5 TBK1 3060/4885IKBKE 1389/4885MTOR 4534/4885

“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.