SCHEMBL3732702

SCHEMBL3732702

COc1cc(NC(=O)c2cc(F)ccc2N2CCN(C(=O)CN3CCCCC3=O)[C@H](C)C2)ccn1

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADRA1D P25100 2/20 0.40
ADRA1A P35348 2/20 0.40
ADRA1B P35368 2/20 0.40
SCN10A Q9Y5Y9 3/20 0.38
KDM4E B2RXH2 1/20 0.38
ALDH1A1 P00352 1/20 0.38
KIT P10721 1/20 0.37
CHRM4 P08173 1/20 0.37
CXCR3 P49682 6/20 0.37
SORT1 Q99523 1/20 0.37
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
RPS6KA2 Q15349 1/20 0.35
F10 P00742 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
SCHEMBL3728426 1.00 ADRA1D (0.40) ADRA1DADRA1AADRA1BSCN10AKDM4E
SCHEMBL113798 0.90 CHRM4 (0.41) ADRA1DADRA1AADRA1BSCN10ACHRM4
SCHEMBL3105183 0.90 CHRM4 (0.41) ADRA1DADRA1AADRA1BSCN10ACHRM4
SCHEMBL111000 0.89 ADRA1D (0.44) ADRA1DADRA1AADRA1BSCN10AKDM4E
SCHEMBL166052 0.85 THRB (0.40) SCN10AKITCHRM4CXCR3
SCHEMBL114027 0.85 THRB (0.40) SCN10AKITCHRM4CXCR3
SCHEMBL166234 0.84 CXCR3 (0.49) CXCR3
SCHEMBL167726 0.84 CXCR3 (0.49) CXCR3
SCHEMBL178005 0.82 CXCR3 (0.39) SCN10AKITCHRM4CXCR3RPS6KA2
SCHEMBL162957 0.82 CXCR3 (0.39) SCN10AKITCHRM4CXCR3RPS6KA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 US claimed
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
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 ADRA1D 160/4885ADRA1A 182/4885ADRA1B 147/4885

“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.