SCHEMBL2085940

SCHEMBL2085940

CCC(NCCCC(N)Cc1nc2ccccc2[nH]1)c1ccccn1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 1/20 0.46
DDAH1 O94760 1/20 0.40
RAB9A P51151 2/20 0.39
KDM4E B2RXH2 1/20 0.39
PIN1 Q13526 1/20 0.39
NPC1 O15118 1/20 0.39
LMNA P02545 1/20 0.39
SLC40A1 Q9NP59 1/20 0.39
POLB P06746 1/20 0.38
PKM P14618 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
EGFR P00533 1/20 0.37
ALPL P05186 1/20 0.36
MAPK1 P28482 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
SCHEMBL2083640 0.79 CXCR4 (0.52) CXCR4DDAH1RAB9AKDM4EPIN1
SCHEMBL8025715 0.69 DDAH1 (0.61) DDAH1RAB9AKDM4ENPC1POLB
SCHEMBL15908506 0.69 KCNA5 (0.47) SMN1; SMN2MAPK1
SCHEMBL30207649 0.69 DDAH1 (0.61) DDAH1RAB9AKDM4ENPC1POLB
SCHEMBL825212 0.68 RAB9A (0.57) DDAH1RAB9AKDM4ENPC1LMNA
SCHEMBL11479351 0.68 KDM4E (0.46) DDAH1RAB9AKDM4EPIN1LMNA
SCHEMBL5112746 0.67 CXCR4 (0.52) CXCR4SLC40A1
SCHEMBL30834051 0.67 CXCR4 (0.52) CXCR4SLC40A1
SCHEMBL5103871 0.67 CXCR4 (0.52) CXCR4SLC40A1
SCHEMBL4759592 0.67 CXCR4 (0.52) CXCR4SLC40A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US claimed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US claimed

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-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885DDAH1 4193/4885RAB9A 983/4885

“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.