SCHEMBL2084972

SCHEMBL2084972

Cc1ccc(C(C)NCCCCNC(=O)OC(C)(C)C)nc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.47
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
GAA P10253 1/20 0.45
CA12 O43570 4/20 0.43
CA1 P00915 4/20 0.43
CA2 P00918 4/20 0.43
CA9 Q16790 4/20 0.43
STK17B O94768 1/20 0.42
STK17A Q9UEE5 1/20 0.42
CYP3A4 P08684 1/20 0.42
NPSR1 Q6W5P4 4/20 0.42
KDM4E B2RXH2 2/20 0.42
MAPT P10636 2/20 0.42
CCNC P24863 1/20 0.41
CDK8 P49336 1/20 0.41
BRD4 O60885 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.40
MAOA P21397 1/20 0.40
MAOB P27338 1/20 0.40

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
SCHEMBL2085291 0.83 MEN1 (0.44) TDP1MEN1KMT2AGAACA12
SCHEMBL2084167 0.82 MEN1 (0.46) TDP1MEN1KMT2AGAACA12
SCHEMBL2084770 0.80 CYP3A4 (0.47) TDP1MEN1KMT2AGAACA12
SCHEMBL15342790 0.80 AAK1 (0.40) TDP1MEN1KMT2AGAACA12
SCHEMBL2083707 0.80 MEN1 (0.46) TDP1MEN1KMT2AGAACA12
SCHEMBL2390840 0.80 AAK1 (0.40) TDP1MEN1KMT2AGAACA12
SCHEMBL2394114 0.80 AAK1 (0.40) TDP1MEN1KMT2AGAACA12
SCHEMBL20204057 0.77 CA12 (0.51) TDP1MEN1KMT2AGAACA12
SCHEMBL21744310 0.76 MAOA (0.47) TDP1MEN1KMT2AGAACA12
SCHEMBL30069413 0.76 MAOA (0.47) TDP1MEN1KMT2AGAACA12

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 TDP1 2809/4885MEN1 4472/4885KMT2A 4082/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 TDP1 3540/4885MEN1 4609/4885KMT2A 2950/4885

“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.