Sugi Predict

Sugi Predict / Compounds / SCHEMBL5659665

SCHEMBL5659665

SCHEMBL5659665

CC(=O)N1CC[C@H](Nc2nc(C)c(C(=O)N3CC4CN(CC[CH]c5ccccc5)CC4C3)c(C(N)=O)n2)C1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CCL5 P13501 10/20 0.38
▸ CCR5 P51681 9/20 0.38
▸ AURKA O14965 1/20 0.37
▸ CDK1 P06493 1/20 0.37
▸ CDK4 P11802 1/20 0.37
▸ CCNB1 P14635 1/20 0.37
▸ CCNA2 P20248 1/20 0.37
▸ CCND1 P24385 1/20 0.37
▸ CCNE1 P24864 1/20 0.37
▸ CDK2 P24941 1/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ GSK3B P49841 1/20 0.37
▸ CCNA1 P78396 1/20 0.37
▸ CDK5 Q00535 1/20 0.37
▸ CDK5R1 Q15078 1/20 0.37
▸ CCNK O75909 1/20 0.37
▸ CDK12 Q9NYV4 1/20 0.37
▸ MAPK3 P27361 2/20 0.35
▸ EGFR P00533 1/20 0.35
▸ LCK P06239 1/20 0.35

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
SCHEMBL4696117 0.88 CCR5 (0.41) CCL5CCR5
SCHEMBL5659900 0.83 PTPN11 (0.39) CCL5CCR5
SCHEMBL5663302 0.83 PTPN11 (0.39) CCL5CCR5
SCHEMBL4690387 0.83 CCR5 (0.38) CCL5CCR5AURKACCNA2CDK2
SCHEMBL4696220 0.83 CCL5 (0.41) CCL5CCR5
SCHEMBL5661812 0.82 CCL5 (0.40) CCL5CCR5
SCHEMBL4691440 0.82 CCR5 (0.41) CCL5CCR5
SCHEMBL4699414 0.81 CCR5 (0.40) CCL5CCR5
SCHEMBL5659884 0.80 MCHR1 (0.39) CCL5CCR5
SCHEMBL4695015 0.80 CCR5 (0.40) CCL5CCR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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 CCL5 13/4885CCR5 1/4885AURKA 4544/4885

“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.