SCHEMBL2086097

SCHEMBL2086097

COC(=O)[C@H]1CC[C@H](NCc2ncc(C)cc2C)CC1

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDGFRB P09619 2/20 0.42
PDGFRA P16234 2/20 0.42
PDCD1 Q15116 3/20 0.38
CD274 Q9NZQ7 3/20 0.38
GSK3B P49841 4/20 0.38
DYRK1A Q13627 4/20 0.38
WNT1 P04628 1/20 0.38
ADORA2A P29274 1/20 0.37
SSTR4 P31391 2/20 0.36
KDM4E B2RXH2 2/20 0.36
BTK Q06187 1/20 0.36
ALDH1A1 P00352 2/20 0.36
PDE7A Q13946 1/20 0.35
SMO Q99835 1/20 0.34
OPRK1 P41145 1/20 0.34
POLB P06746 1/20 0.34

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
SCHEMBL2086098 1.00 PDGFRB (0.42) PDGFRBPDGFRAPDCD1CD274GSK3B
SCHEMBL2084372 0.80 BTK (0.42) PDGFRBPDGFRAPDCD1CD274ADORA2A
SCHEMBL2084375 0.80 BTK (0.42) PDGFRBPDGFRAPDCD1CD274ADORA2A
SCHEMBL2086434 0.79 SSTR4 (0.43) SSTR4BTK
SCHEMBL2086437 0.79 SSTR4 (0.43) SSTR4BTK
SCHEMBL31004372 0.69 PDCD1 (0.55) PDCD1CD274
SCHEMBL31004283 0.69 PDCD1 (0.55) PDCD1CD274
SCHEMBL2405274 0.69 ALDH1A1 (0.52) ALDH1A1
SCHEMBL2405273 0.69 ALDH1A1 (0.52) ALDH1A1
SCHEMBL20483300 0.69 ADORA2A (0.46) ADORA2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1613613-B1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS GENZYME CORP (US) 2021-06-02 EP disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
US-20040209921-A1 CXCR4 chemokine receptor binding comounds ANORMED CORPORATION (CA) 2004-10-21 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 (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-20040209921-A1 CXCR4 chemokine receptor binding comounds CXCR4, CXCR1, CXCR3 PDGFRB 522/4885PDGFRA 615/4885PDCD1 1356/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 PDGFRB 324/4885PDGFRA 311/4885PDCD1 1906/4885

“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.