SCHEMBL2084581

SCHEMBL2084581

Cc1cccnc1CN(Cc1ccc(C#N)cc1CO)Cc1ncccc1Cl

nearest known ligand 0.38

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CDK1 P06493 1/20 0.35
P2RX7 Q99572 2/20 0.35
ADORA2A P29274 2/20 0.35
ADORA1 P30542 2/20 0.35
S1PR1 P21453 2/20 0.34
SMO Q99835 1/20 0.34
AR P10275 5/20 0.34
PDE5A O76074 1/20 0.33
HRH4 Q9H3N8 1/20 0.32
ALDH1A1 P00352 2/20 0.32
NPSR1 Q6W5P4 1/20 0.32
EGLN1 Q9GZT9 1/20 0.32

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
SCHEMBL2084592 0.94 ADORA2A (0.37) P2RX7ADORA2AADORA1ALDH1A1EGLN1
SCHEMBL2082555 0.82 MRGPRX4 (0.39) P2RX7ADORA2AADORA1PDE5AALDH1A1
SCHEMBL2082225 0.82 CDK1 (0.35) CDK1ADORA2AADORA1HRH4ALDH1A1
SCHEMBL2084418 0.81 KDM4E (0.35) ADORA2AADORA1ARALDH1A1NPSR1
SCHEMBL2084299 0.79 METAP1 (0.35) ADORA2AADORA1ALDH1A1NPSR1
SCHEMBL2084858 0.76 ADORA2A (0.40) P2RX7ADORA2AADORA1ALDH1A1
SCHEMBL2082556 0.75 CXCR4 (0.36) CDK1ALDH1A1
SCHEMBL4030012 0.74 CXCR4 (0.35) AR
SCHEMBL2082051 0.73 AKT1 (0.39) ADORA2AADORA1
SCHEMBL23428680 0.72 ADORA2A (0.35) P2RX7ADORA2AADORA1HRH4EGLN1

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 CDK1 1462/4885P2RX7 75/4885ADORA2A 66/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CDK1 1105/4885P2RX7 77/4885ADORA2A 58/4885

“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.