SCHEMBL2085099

SCHEMBL2085099

Cc1cccnc1CN(CCCCNC(=O)OC(C)(C)C)Cc1nc2ccccc2n1C

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 5/20 0.46
STING1 Q86WV6 3/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
ALDH1A1 P00352 1/20 0.41
MAPT P10636 1/20 0.41
TP53 P04637 1/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38

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
SCHEMBL2084807 0.90 BRD4 (0.44) BRD4STING1CYP3A4CYP2D6CYP2C9
SCHEMBL2083824 0.87 BRD4 (0.42) BRD4STING1CYP3A4CYP2D6CYP2C9
SCHEMBL4037677 0.84 BRD4 (0.43) BRD4STING1CYP3A4CYP2D6CYP2C9
SCHEMBL2086065 0.84 CXCR4 (0.41) STING1CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL2083428 0.83 CYP3A4 (0.43) CYP3A4
SCHEMBL2081783 0.81 BCHE (0.48) BRD4TP53
SCHEMBL12935337 0.80 MAPT (0.51) MAPTNPC1RAB9A
SCHEMBL4035412 0.76 DRD2 (0.42) CYP3A4
SCHEMBL2084430 0.76 MAPT (0.58) BRD4ALDH1A1MAPTNPC1RAB9A
SCHEMBL4035710 0.75 BRD4 (0.43) BRD4STING1CYP3A4CYP2D6CYP2C9

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 8 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
EP-1613613-A4 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC (CA) 2009-03-25 EP 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
EP-1613613-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2006-01-11 EP disclosed
WO-2004091518-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2004-10-28 WO 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 BRD4 2460/4885STING1 981/4885CYP3A4 3372/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 BRD4 1401/4885STING1 1151/4885CYP3A4 3377/4885

“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.