SCHEMBL10325504

SCHEMBL10325504

CN(C)C1CCC(N(CCO)C(=O)OCc2ccccc2)CC1

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.46
CCR5 P51681 10/20 0.45
PTGDR2 Q9Y5Y4 1/20 0.42
ALDH1A1 P00352 1/20 0.42
CCR6 P51684 1/20 0.41
PAX8 Q06710 1/20 0.41
ENPP2 Q13822 1/20 0.41
HTR2C P28335 1/20 0.40
CHRM2 P08172 1/20 0.40
CHRM5 P08912 1/20 0.40
CHRM1 P11229 1/20 0.40
CHRM3 P20309 1/20 0.40
TMEM97 Q5BJF2 1/20 0.40

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
SCHEMBL13641301 1.00 SIGMAR1 (0.46) SIGMAR1CCR5PTGDR2ALDH1A1CCR6
SCHEMBL32691106 0.93 CCR6 (0.46) SIGMAR1CCR5PTGDR2ALDH1A1CCR6
SCHEMBL7813133 0.88 ENPP2 (0.51) SIGMAR1CCR5PTGDR2CCR6PAX8
SCHEMBL30802298 0.85 SLC6A2 (0.45) CCR5CCR6PAX8CHRM3
SCHEMBL30802466 0.84 SMN1; SMN2 (0.49) SIGMAR1CCR5CHRM2CHRM5CHRM1
SCHEMBL4964527 0.82 CCR5 (0.47) SIGMAR1CCR5PTGDR2ALDH1A1ENPP2
SCHEMBL13434086 0.81 CCR5 (0.59) SIGMAR1CCR5ALDH1A1
Hydrochloric Acid SCHEMBL27382588 0.80 CCR5 (0.43) SIGMAR1CCR5PTGDR2ALDH1A1CCR6
SCHEMBL2713759 0.79 CHRM2 (0.44) SIGMAR1CCR5PTGDR2ALDH1A1CCR6
SCHEMBL30802348 0.79 GPR119 (0.49) CCR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3239154-A1 IRAK INHIBITORS AND USES THEREOF Nimbus Iris, Inc. (US) 2017-11-01 EP disclosed
EP-2663312-B1 IRAK INHIBITORS AND USES THEREOF NIMBUS IRIS INC (US) 2017-10-11 EP disclosed
US-20160296524-A1 IRAK INHIBITORS AND USES THEREOF NIMBUS IRIS INC (US) 2016-10-13 US disclosed
US-9340554-B2 IRAK inhibitors and uses thereof NIMBUS IRIS, INC. (US) 2016-05-17 US disclosed
US-20150025093-A1 IRAK INHIBITORS AND USES THEREOF NIMBUS IRIS, INC. (US) 2015-01-22 US disclosed
US-8703941-B2 IRAK inhibitors and uses thereof NIMBUS IRIS, INC. (US) 2014-04-22 US disclosed
EP-2663312-A1 IRAK INHIBITORS AND USES THEREOF Nimbus Iris, Inc. (US) 2013-11-20 EP disclosed
US-20120283238-A1 IRAK INHIBITORS AND USES THEREOF NIMBUS IRIS, INC. (US) 2012-11-08 US disclosed
WO-2012097013-A1 IRAK INHIBITORS AND USES THEREOF NIMBUS IRIS, INC. (US) 2012-07-19 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-20150025093-A1 IRAK INHIBITORS AND USES THEREOF IRAK2, IRAK3, IRAK1 SIGMAR1 3795/4885CCR5 477/4885PTGDR2 4583/4885
US-20160296524-A1 IRAK INHIBITORS AND USES THEREOF IRAK2, IRAK3, IRAK1 SIGMAR1 3795/4885CCR5 477/4885PTGDR2 4583/4885
US-20120283238-A1 IRAK INHIBITORS AND USES THEREOF IRAK2, IRAK3, IRAK1 SIGMAR1 3795/4885CCR5 477/4885PTGDR2 4583/4885

“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.