SCHEMBL2084375

SCHEMBL2084375

COC(=O)C1CCC(NCc2ncccc2C)CC1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
BTK Q06187 1/20 0.42
ADORA2A P29274 5/20 0.42
TDP1 Q9NUW8 1/20 0.41
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
OPRL1 P41146 1/20 0.39
ALDH1A1 P00352 1/20 0.38
PDCD1 Q15116 1/20 0.38
CD274 Q9NZQ7 1/20 0.38
ADORA1 P30542 3/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
SSTR4 P31391 1/20 0.38
KCNMA1 Q12791 1/20 0.38
PDGFRB P09619 1/20 0.37
PDGFRA P16234 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
SCHEMBL2084372 1.00 BTK (0.42) BTKADORA2ATDP1MEN1KMT2A
SCHEMBL2086098 0.80 PDGFRB (0.42) BTKADORA2AALDH1A1PDCD1CD274
SCHEMBL2086097 0.80 PDGFRB (0.42) BTKADORA2AALDH1A1PDCD1CD274
SCHEMBL2084526 0.79 BTK (0.39) BTKADORA2ATDP1ALDH1A1NPC1
SCHEMBL2084530 0.79 BTK (0.39) BTKADORA2ATDP1ALDH1A1NPC1
SCHEMBL2085101 0.79 BTK (0.39) BTKADORA2ATDP1ALDH1A1NPC1
SCHEMBL12934900 0.79 BTK (0.46) BTKKMT2ASSTR4
SCHEMBL2084145 0.79 BTK (0.46) BTKKMT2ASSTR4
SCHEMBL2084148 0.79 BTK (0.46) BTKKMT2ASSTR4
SCHEMBL3290307 0.76 ALDH1A1 (0.60) KMT2AALDH1A1

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 BTK 1273/4885ADORA2A 66/4885TDP1 2809/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 BTK 924/4885ADORA2A 58/4885TDP1 3540/4885

“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.