SCHEMBL2084770

SCHEMBL2084770

CC(NCCCCNC(=O)OC(C)(C)C)c1cnccn1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.47
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
GAA P10253 1/20 0.46
TDP1 Q9NUW8 4/20 0.45
STK17B O94768 1/20 0.43
STK17A Q9UEE5 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.42
NPSR1 Q6W5P4 4/20 0.42
CA12 O43570 5/20 0.41
CA1 P00915 5/20 0.41
CA2 P00918 5/20 0.41
CA9 Q16790 5/20 0.41
MAOA P21397 1/20 0.40
MAOB P27338 1/20 0.40
ATM Q13315 2/20 0.40
MAPT P10636 2/20 0.40
KDM4E B2RXH2 1/20 0.39
POLB P06746 2/20 0.39

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
SCHEMBL2084167 0.83 MEN1 (0.46) CYP3A4MEN1KMT2AGAATDP1
SCHEMBL2085291 0.81 MEN1 (0.44) CYP3A4MEN1KMT2AGAATDP1
SCHEMBL2083707 0.81 MEN1 (0.46) CYP3A4MEN1KMT2AGAATDP1
SCHEMBL2084972 0.80 TDP1 (0.47) CYP3A4MEN1KMT2AGAATDP1
SCHEMBL2084864 0.77 L3MBTL1 (0.53) CYP3A4MEN1KMT2AGAATDP1
SCHEMBL2084316 0.76 NPSR1 (0.47) MEN1KMT2AGAATDP1STK17B
SCHEMBL2084610 0.75 TDP1 (0.44) CYP3A4MEN1KMT2AGAATDP1
SCHEMBL4030710 0.75 CYP3A4 (0.48) CYP3A4MEN1KMT2AGAATDP1
SCHEMBL2085398 0.74 CYP3A4 (0.46) CYP3A4MEN1KMT2AGAATDP1
SCHEMBL13483451 0.73 TDP1 (0.64) MEN1KMT2AGAATDP1STK17B

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 CYP3A4 3372/4885MEN1 4472/4885KMT2A 4082/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CYP3A4 3377/4885MEN1 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.