SCHEMBL2541644

SCHEMBL2541644

CC(C)CNc1ccc2[nH]cnc2c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 2/20 0.42
ITK Q08881 1/20 0.39
HTT P42858 1/20 0.39
NAMPT P43490 1/20 0.39
MMP12 P39900 1/20 0.38
QPCT Q16769 4/20 0.37
ADRA2A P08913 1/20 0.37
ADRA2C P18825 1/20 0.37
ADRA1D P25100 1/20 0.37
ADRA1A P35348 1/20 0.37
ADRA1B P35368 1/20 0.37
CDK1 P06493 1/20 0.37
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36
MAPT P10636 1/20 0.36
APEX1 P27695 1/20 0.36
RECQL P46063 1/20 0.36
BLM P54132 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
IP6K1 Q92551 1/20 0.35

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
SCHEMBL2541647 0.88 ADRA2A (0.50) HTTNAMPTMMP12QPCTADRA2A
SCHEMBL18126690 0.82 MMP12 (0.41) ARNAMPTMMP12QPCTADRA2A
SCHEMBL20011724 0.79 EPHX1 (0.43) ARHTTMMP12QPCTADRA2A
SCHEMBL19558168 0.79 ADRA2A (0.40) ARHTTNAMPTMMP12QPCT
SCHEMBL20011723 0.78 AR (0.43) ARNAMPTMMP12QPCTADRA2A
SCHEMBL2547500 0.77 EPHX1 (0.47) ARMMP12ADRA2AADRA2CADRA1D
SCHEMBL2541307 0.76 EGFR (0.43) MMP12QPCTADRA2AADRA2CADRA1D
SCHEMBL31036089 0.76 EGFR (0.43) MMP12QPCTADRA2AADRA2CADRA1D
SCHEMBL22088631 0.76 MMP12 (0.36) ARNAMPTMMP12QPCTADRA2A
Hydrochloric Acid SCHEMBL28348710 0.75 EGFR (0.42) MMP12QPCTADRA2AADRA2CADRA1D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8541596-B2 Inhibitors PROBIODRUG AG (DE) 2013-09-24 US disclosed
US-8541596-B2 Inhibitors PROBIODRUG AG (DE) 2013-09-24 US disclosed
EP-2560953-A2 NOVEL INHIBITORS Probiodrug AG (DE) 2013-02-27 EP disclosed
WO-2011131748-A2 NOVEL INHIBITORS PROBIODRUG AG (DE) 2011-10-27 WO disclosed
WO-2011131748-A2 NOVEL INHIBITORS PROBIODRUG AG (DE) 2011-10-27 WO disclosed
US-20110262388-A1 NOVEL INHIBITORS PROBIODRUG AG (DE) 2011-10-27 US disclosed
US-20110262388-A1 NOVEL INHIBITORS PROBIODRUG AG (DE) 2011-10-27 US disclosed
US-20110230465-A1 VIRAL POLYMERASE INHIBITORS BOEHRINGER INGLEHEIM INTERNATIONAL GMBH (DE) 2011-09-22 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-20110262388-A1 NOVEL INHIBITORS GLUL, QPCT, GLS AR 4762/4885ITK 3623/4885HTT 1772/4885
US-20110230465-A1 VIRAL POLYMERASE INHIBITORS POLR2A, POLR2H, POLR2E AR 2746/4885ITK 4534/4885HTT 3301/4885

“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.