SCHEMBL4885774

SCHEMBL4885774

Cn1c(CNC2CCCc3cccnc32)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.47
HDAC1 Q13547 2/20 0.42
HDAC6 Q9UBN7 2/20 0.42
FNTA P49354 4/20 0.41
FNTB P49356 4/20 0.41
PDE10A Q9Y233 1/20 0.40
ACHE P22303 2/20 0.39
DDB1 Q16531 1/20 0.38
CRBN Q96SW2 1/20 0.38
KDM1A O60341 1/20 0.38
GPR119 Q8TDV5 2/20 0.37
USP30 Q70CQ3 1/20 0.36
POLB P06746 1/20 0.36

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
Trifluoroacetic Acid SCHEMBL4889301 0.96 CXCR4 (0.44) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL4885422 0.88 CXCR4 (0.49) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL4904162 0.86 PDE10A (0.40) FNTAFNTBPDE10AACHEDDB1
SCHEMBL4882709 0.84 CXCR4 (0.51) CXCR4
Trifluoroacetic Acid SCHEMBL4889157 0.84 CXCR4 (0.46) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL4885398 0.83 CXCR4 (0.47) CXCR4FNTAFNTB
SCHEMBL4885882 0.82 CXCR4 (0.47) CXCR4
SCHEMBL4889165 0.81 CXCR4 (0.44) CXCR4FNTAFNTB
SCHEMBL3996320 0.80 CXCR4 (0.52) CXCR4HDAC1HDAC6FNTAFNTB
SCHEMBL4177280 0.80 CXCR4 (0.47) CXCR4FNTAFNTBPDE10AACHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080045537-A1 Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2008-02-21 US disclosed
EP-1789045-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2007-05-30 EP disclosed
WO-2006023400-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-03-02 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 (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-20080045537-A1 Chemical Compounds CCR5, CXCR4, CXCR3 CXCR4 2/4885HDAC1 844/4885HDAC6 568/4885

“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.