SCHEMBL2084036

SCHEMBL2084036

CC(CCCN1C(=O)c2ccccc2C1=O)NC(C)c1ccccn1

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 1/20 0.46
HTR1A P08908 2/20 0.45
MAOB P27338 4/20 0.44
KDM4E B2RXH2 2/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
ALDH1A1 P00352 2/20 0.42
MEN1 O00255 1/20 0.42
PKM P14618 1/20 0.42
KMT2A Q03164 1/20 0.42
GAA P10253 1/20 0.41
NPC1 O15118 1/20 0.41

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
SCHEMBL2082949 0.81 MAOB (0.48) HSD17B10HTR1AMAOBKDM4ECYP1A2
SCHEMBL2083743 0.81 MAOB (0.48) HSD17B10HTR1AMAOBKDM4ECYP1A2
SCHEMBL2082558 0.74 MAOB (0.48) HSD17B10HTR1AMAOB
SCHEMBL4203831 0.74 GCK (0.38) HSD17B10CYP1A2ALDH1A1MEN1PKM
SCHEMBL4203829 0.74 GCK (0.38) HSD17B10CYP1A2ALDH1A1MEN1PKM
SCHEMBL2083677 0.73 HCRTR1 (0.43) HSD17B10HTR1AMAOBKDM4ECYP1A2
SCHEMBL4580331 0.72 HSD17B10 (0.48) HSD17B10HTR1AKDM4ECYP1A2CYP3A4
SCHEMBL11878793 0.72 MAOB (0.54) MAOBCYP1A2MEN1KMT2A
SCHEMBL1787317 0.72 MAOB (0.56) MAOBCYP1A2MEN1KMT2A
SCHEMBL14928331 0.72 ALDH1A1 (0.51) HSD17B10KDM4EALDH1A1MEN1PKM

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 HSD17B10 2262/4885HTR1A 557/4885MAOB 4067/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 HSD17B10 3062/4885HTR1A 832/4885MAOB 4162/4885

“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.