SCHEMBL2084527

SCHEMBL2084527

CC(c1ccccn1)N(CCCCNC(=O)OC(C)(C)C)Cc1nc2ccccc2n1C(=O)OC(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 5/20 0.42
CXCR4 P61073 7/20 0.39
STING1 Q86WV6 3/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
MAP4K1 Q92918 1/20 0.37
BCHE P06276 1/20 0.37
L3MBTL1 Q9Y468 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
SCHEMBL2084956 0.88 BRD4 (0.43) BRD4STING1CYP3A4CYP2D6CYP2C9
SCHEMBL22894699 0.85 CXCR4 (0.36) CXCR4CYP2C19MAP4K1
SCHEMBL4035710 0.82 BRD4 (0.43) BRD4STING1CYP3A4CYP2D6CYP2C9
SCHEMBL2084807 0.79 BRD4 (0.44) BRD4CXCR4STING1CYP3A4CYP2D6
SCHEMBL4037677 0.78 BRD4 (0.43) BRD4CXCR4STING1CYP3A4CYP2D6
SCHEMBL2083618 0.76 NR1H2 (0.32) MAP4K1
SCHEMBL22894783 0.76 NR1H2 (0.32) CXCR4
SCHEMBL2085737 0.75 CXCR4 (0.60) CXCR4CYP3A4L3MBTL1
SCHEMBL18764825 0.75 ALDH1A1 (0.53) BRD4BCHEL3MBTL1
SCHEMBL2341656 0.75 MAPT (0.51) BRD4MAP4K1BCHEL3MBTL1

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 BRD4 2460/4885CXCR4 1/4885STING1 981/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 BRD4 1401/4885CXCR4 1/4885STING1 1151/4885

“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.