Sugi Predict

Sugi Predict / Compounds / SCHEMBL4698164

SCHEMBL4698164

SCHEMBL4698164

Cc1nc(C2CC2)nc(C(N)=O)c1C(=O)N1CC2CN(CC[CH]c3cccc(F)c3)C[C@H]2C1

nearest known ligand 0.42

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 14/20 0.42
▸ CCL5 P13501 7/20 0.42
▸ KCNH2 Q12809 1/20 0.42
▸ HCRTR2 O43614 4/20 0.38
▸ HCRTR1 O43613 3/20 0.38

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
SCHEMBL3286468 0.85 CCR5 (0.52) CCR5CCL5KCNH2
SCHEMBL4693570 0.85 CCR5 (0.52) CCR5CCL5KCNH2
SCHEMBL4691440 0.80 CCR5 (0.41) CCR5CCL5
SCHEMBL4969362 0.80 CCR5 (0.48) CCR5CCL5KCNH2HCRTR2HCRTR1
SCHEMBL4697962 0.80 CCR5 (0.43) CCR5CCL5KCNH2HCRTR2HCRTR1
SCHEMBL4691489 0.79 CCR5 (0.43) CCR5CCL5KCNH2HCRTR2HCRTR1
SCHEMBL4694360 0.79 CCL5 (0.39) CCR5CCL5
SCHEMBL4757058 0.78 CCL5 (0.43) CCR5CCL5KCNH2HCRTR2HCRTR1
SCHEMBL4695015 0.78 CCR5 (0.40) CCR5CCL5
SCHEMBL4694907 0.78 CCL5 (0.43) CCR5CCL5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1987036-A1 HETERO-BYCYCLIC ANTIVIRAL COMPOUNDS F.HOFFMANN-LA ROCHE AG (CH) 2008-11-05 — — EP claimed
WO-2007093520-A1 HETERO-BYCYCLIC ANTIVIRAL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2007-08-23 — — WO claimed
US-20070191335-A1 4-{2-[5-(4,6-Dimethyl-pyrimidine-5-carbonyl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-ethyl}-4-phenyl-piperidine-1-carboxylic acid tert-butyl ester,chemokine receptor antagonist; human immunodeficiency virus (HIV) infection, AIDS or ARC, antiinflammatory agent, autoimmune diseases, graft v. host disease ROCHE PALO ALTO LLC 2007-08-16 — — US claimed
EP-1987036-A1 HETERO-BYCYCLIC ANTIVIRAL COMPOUNDS F.HOFFMANN-LA ROCHE AG (CH) 2008-11-05 — — EP disclosed
WO-2007093520-A1 HETERO-BYCYCLIC ANTIVIRAL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2007-08-23 — — WO disclosed
US-20070191335-A1 4-{2-[5-(4,6-Dimethyl-pyrimidine-5-carbonyl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-ethyl}-4-phenyl-piperidine-1-carboxylic acid tert-butyl ester,chemokine receptor antagonist; human immunodeficiency virus (HIV) infection, AIDS or ARC, antiinflammatory agent, autoimmune diseases, graft v. host disease ROCHE PALO ALTO LLC 2007-08-16 — — 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 (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-20070191335-A1 4-{2-[5-(4,6-Dimethyl-pyrimidine-5-carbonyl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-ethyl}-4-phenyl-piperidine-1-carboxylic acid tert-butyl ester,chemokine receptor antagonist; human immunodeficiency virus (HIV) infection, AIDS or ARC, antiinflammatory agent, autoimmune diseases, graft v. host disease CCR5, CXCR1, CXCR3 CCR5 1/4885CCL5 13/4885KCNH2 1046/4885

“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.