SCHEMBL2085702

SCHEMBL2085702

Cc1cccnc1CNC(CCCN)Cc1nc2ccccc2n1C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.46
RAB9A P51151 12/20 0.44
NPC1 O15118 10/20 0.44
PKM P14618 1/20 0.44
CYP2D6 P10635 1/20 0.40
SMN1; SMN2 Q16637 5/20 0.40
L3MBTL1 Q9Y468 2/20 0.40
LMNA P02545 2/20 0.40
GAA P10253 1/20 0.40
ALDH1A1 P00352 2/20 0.39
TP53 P04637 1/20 0.39
ALOX15 P16050 1/20 0.39
NFKB1 P19838 1/20 0.39
NFKB2 Q00653 1/20 0.39
RELA Q04206 1/20 0.39
KDM4E B2RXH2 1/20 0.39
POLB P06746 1/20 0.38
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
CXCR4 P61073 1/20 0.37

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
SCHEMBL2080890 0.86 SMN1; SMN2 (0.43) MAPTRAB9ANPC1PKMCYP2D6
SCHEMBL2083528 0.82 MAPK1 (0.36) MAPTRAB9ANPC1PKMALDH1A1
SCHEMBL4214955 0.81 CXCR4 (0.41) CYP2D6LMNAALDH1A1TP53KDM4E
SCHEMBL2081740 0.81 CXCR4 (0.35) MEN1KMT2ACXCR4
SCHEMBL2082171 0.77 ADORA2A (0.41) CXCR4
SCHEMBL4530202 0.76 TLR8 (0.37) ALDH1A1POLBKMT2ACXCR4
SCHEMBL2085159 0.76 CXCR4 (0.38) MAPTRAB9ANPC1CXCR4
SCHEMBL2083908 0.76 ADORA2A (0.38) CXCR4
SCHEMBL2085950 0.75 CXCR4 (0.39) CYP2D6L3MBTL1LMNAALDH1A1TP53
SCHEMBL2084992 0.74 ADRA2C (0.36) RAB9ACYP2D6L3MBTL1GAAALDH1A1

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 7 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
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US claimed
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 MAPT 4625/4885RAB9A 899/4885NPC1 1612/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 MAPT 4426/4885RAB9A 983/4885NPC1 1188/4885

“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.