SCHEMBL3728981

SCHEMBL3728981

COc1cccc(C(=O)NCC(=O)N2CCN(c3ccccc3-c3ccccc3)CC2)c1OC

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.55
F2 P00734 1/20 0.55
RAB9A P51151 2/20 0.53
TP53 P04637 2/20 0.53
CYP3A4 P08684 1/20 0.53
CYP2C9 P11712 1/20 0.53
CYP2C19 P33261 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.53
NPSR1 Q6W5P4 1/20 0.53
DRD2 P14416 2/20 0.52
DRD4 P21917 2/20 0.52
DRD3 P35462 1/20 0.52
HTR7 P34969 4/20 0.50
ALDH1A1 P00352 2/20 0.49
MAPT P10636 2/20 0.49
LMNA P02545 1/20 0.48
GAA P10253 1/20 0.48
TSHR P16473 1/20 0.48
HTR2A P28223 1/20 0.48
HTR2C P28335 1/20 0.48

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
SCHEMBL3746207 0.82 SMN1; SMN2 (0.64) KDM4EF2RAB9ASMN1; SMN2DRD2
SCHEMBL111789 0.81 KDM4E (0.51) KDM4EF2RAB9ATP53CYP3A4
SCHEMBL3739166 0.80 SMN1; SMN2 (0.53) KDM4EF2RAB9ASMN1; SMN2GAA
SCHEMBL3732854 0.79 SMN1; SMN2 (0.53) KDM4EF2RAB9ASMN1; SMN2DRD2
SCHEMBL113832 0.79 SMN1; SMN2 (0.53) KDM4EF2RAB9ATP53CYP3A4
SCHEMBL3739089 0.79 KMT2A (0.73) KDM4ERAB9ASMN1; SMN2DRD2DRD4
SCHEMBL111089 0.79 POLB (0.63) KDM4EF2RAB9ATP53CYP3A4
SCHEMBL13039483 0.76 RAB9A (0.47) KDM4ERAB9ASMN1; SMN2NPSR1DRD2
SCHEMBL13039955 0.75 SIGMAR1 (0.59) RAB9ADRD2HTR7ALDH1A1TSHR
SCHEMBL13039593 0.75 RAB9A (0.52) KDM4EF2RAB9ADRD2HTR7

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-2424840-B1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-08-06 EP disclosed
EP-2424840-B1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-08-06 EP disclosed
US-8450317-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 US disclosed
US-8450317-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 US disclosed
US-8450317-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 US disclosed
WO-2010126811-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO disclosed
US-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 US disclosed
US-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 US disclosed
US-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 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-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS CXCR3, CXCR1, CXCR2 KDM4E 3994/4885F2 1281/4885RAB9A 1661/4885

“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.