SCHEMBL13326643

SCHEMBL13326643

C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 1)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 20/20 1.00

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
SCHEMBL14454577 0.87 CCR5 (1.00) CCR5
SCHEMBL5765641 0.86 CCR5 (0.76) CCR5
Hydrochloric Acid SCHEMBL5762884 0.86 CCR5 (0.75) CCR5
Hydrochloric Acid SCHEMBL5763246 0.85 CCR5 (0.74) CCR5
Hydrochloric Acid SCHEMBL5763240 0.85 CCR5 (0.74) CCR5
Hydrochloric Acid SCHEMBL5764778 0.85 CCR5 (0.74) CCR5
SCHEMBL7671046 0.83 CCR5 (0.72) CCR5
SCHEMBL7671041 0.83 CCR5 (0.72) CCR5
SCHEMBL7674545 0.83 CCR5 (0.72) CCR5
SCHEMBL7667568 0.83 CCR5 (0.71) CCR5

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
US-7714018-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC (US) 2010-05-11 US disclosed
US-7714018-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC (US) 2010-05-11 US disclosed
US-7538122-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC (US) 2009-05-26 US disclosed
US-20080299132-A1 Synergistic compositions for treating HIV-1 ROCHE PALO ALTO LLC 2008-12-04 US disclosed
US-20080299132-A1 Synergistic compositions for treating HIV-1 ROCHE PALO ALTO LLC 2008-12-04 US disclosed
US-20080139544-A1 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC 2008-06-12 US disclosed
US-7332500-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC 2008-02-19 US disclosed
US-7332500-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC 2008-02-19 US disclosed
US-20070117859-A1 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC 2007-05-24 US disclosed
US-20070117859-A1 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC 2007-05-24 US disclosed
US-7164019-B2 Such as cyclopentanecarboxylic acid {(S)-1-phenyl-3-[5-(pyridine-3-carbonyl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-propyl}-amide; antagonists of chemokine receptors, useful for treating/preventing human immunodeficiency virus infection, AIDS or ARC ROCHE PALO ALTO LLC (US) 2007-01-16 US disclosed
US-7164019-B2 Such as cyclopentanecarboxylic acid {(S)-1-phenyl-3-[5-(pyridine-3-carbonyl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-propyl}-amide; antagonists of chemokine receptors, useful for treating/preventing human immunodeficiency virus infection, AIDS or ARC ROCHE PALO ALTO LLC (US) 2007-01-16 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 (3 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-20080139544-A1 Heterocyclic antiviral compounds CCR5, CCR3, CCR1 CCR5 1/4885
US-20080299132-A1 Synergistic compositions for treating HIV-1 CCR5, CD4, HAVCR2 CCR5 1/4885
US-20070117859-A1 Heterocyclic antiviral compounds CCR5, ACKR3, CXCR1 CCR5 1/4885

“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.