SCHEMBL3540197

SCHEMBL3540197

CCOP(=O)(OCC)N1CCNCCCCCCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1

nearest known ligand 0.56

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.56
PKM P14618 3/20 0.53
KMT2A Q03164 4/20 0.46
MCOLN3 Q8TDD5 1/20 0.46
POLB P06746 3/20 0.45
MEN1 O00255 3/20 0.45
GAA P10253 1/20 0.42
LMNA P02545 2/20 0.42
GBA1 P04062 1/20 0.41
HTT P42858 1/20 0.41
L3MBTL1 Q9Y468 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
SCHEMBL3537955 0.92 ALDH1A1 (0.66) ALDH1A1PKMKMT2AMCOLN3POLB
SCHEMBL4032571 0.83 PKM (0.55) ALDH1A1PKMKMT2AMCOLN3POLB
SCHEMBL4028241 0.83 PKM (0.55) ALDH1A1PKMKMT2AMCOLN3POLB
SCHEMBL3537948 0.80 ALDH1A1 (0.84) ALDH1A1PKMKMT2APOLBMEN1
SCHEMBL30610305 0.75 ALDH1A1 (0.73) ALDH1A1PKMKMT2APOLBMEN1
SCHEMBL9976087 0.75 ALDH1A1 (0.73) ALDH1A1PKMKMT2APOLBMEN1
SCHEMBL28137833 0.75 ALDH1A1 (1.00) ALDH1A1PKMKMT2APOLBMEN1
SCHEMBL5347059 0.74 ALDH1A1 (0.97) ALDH1A1PKMKMT2AMCOLN3POLB
SCHEMBL2360974 0.71 ALDH1A1 (0.84) ALDH1A1PKMKMT2APOLBMEN1
SCHEMBL4026842 0.70 ALDH1A1 (0.64) ALDH1A1PKMKMT2APOLBMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1095031-B1 ANTIVIRAL MACROCYCLIC COMPOUNDS GENZYME CORP (US) 2013-08-21 EP disclosed
US-7709486-B2 antiviral compounds 1,4,8,11-tetraazacyclotetradecane derivatives for against HIV-infected cells, to inhibit the binding by the natural ligand to its chemokine receptor; viricides GENZYME CORPORATION (US) 2010-05-04 US disclosed
US-20080287454-A1 CXCR4 ANTAGONISTS BRIDGER GARY J 2008-11-20 US disclosed
US-7414065-B2 Methods to modulate conditions mediated by the CXCR4 receptor GENZYME CORPORATION (US) 2008-08-19 US disclosed
US-20070060591-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2007-03-15 US disclosed
US-7160872-B2 Methods to treat conditions mediated by chemokine receptors ANORMED INC. (CA) 2007-01-09 US disclosed
US-20050154005-A1 Methods to modulate conditions mediated by the CXCR4 receptor GENZYME CORPORATION 2005-07-14 US disclosed
US-6872714-B1 Methods to modulate conditions mediated by the CXCR4 receptor ANORMED INC. (CA) 2005-03-29 US disclosed
US-20040235814-A1 Methods to treat conditions mediated by chemokine receptors GENZYME CORPORATION 2004-11-25 US disclosed
US-6756391-B2 CYCLIC POLYAMINES HAVING TOTAL 9-24 MEMBERS WHICH HAVE ACTIVITY IN AGAINST HIV-INFECTED CELLS AS WELL AS OTHER BIOLOGICAL ACTIVITY RELATED TO BINDING OF LIGANDS TO CHEMOKINE RECEPTORS ANORMED, INC. (CA) 2004-06-29 US disclosed
US-20030018189-A1 Cyclic polyamines having total 9-24 members which have activity in against HIV-infected cells as well as other biological activity related to binding of ligands to chemokine receptors GENZYME CORPORATION 2003-01-23 US disclosed
US-6506770-B1 Drawn to novel antiviral compounds, pharmaceutical compositions and their use. More specifically this invention is drawn to derivatives of monocyclic polyamines which have activity in standard tests against HIV-infected cells as well ANORMED, INC. 2003-01-14 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 (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-20070060591-A1 Chemokine receptor binding heterocyclic compounds CCR5, ACKR3, CCR2 ALDH1A1 3141/4885PKM 1780/4885KMT2A 2209/4885

“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.