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SCHEMBL4697510

SCHEMBL4697510

Cc1ccc(NC(=O)CC(C)N2CC3CN(C(=O)c4c(C)cc(=O)[nH]c4C)CC3C2)cc1Cl

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 1/20 0.46
▸ POLB P06746 3/20 0.44
▸ NPC1 O15118 2/20 0.41
▸ RAB9A P51151 2/20 0.41
▸ GAA P10253 2/20 0.41
▸ L3MBTL1 Q9Y468 4/20 0.41
▸ MAPT P10636 6/20 0.41
▸ TP53 P04637 1/20 0.41
▸ LMNA P02545 3/20 0.40
▸ SMN1; SMN2 Q16637 2/20 0.40
▸ ALDH1A1 P00352 5/20 0.39
▸ TDP1 Q9NUW8 1/20 0.39
▸ HPGD P15428 3/20 0.39
▸ MEN1 O00255 2/20 0.39
▸ KMT2A Q03164 2/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ CASP1 P29466 1/20 0.39
▸ AADAT Q8N5Z0 1/20 0.39
▸ TSHR P16473 1/20 0.39
▸ MAPK1 P28482 1/20 0.39

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
SCHEMBL5663166 0.87 CCR5 (0.46) CCR5POLBNPC1RAB9AGAA
SCHEMBL4701550 0.86 CCR5 (0.53) CCR5POLBNPC1RAB9AGAA
SCHEMBL3283571 0.82 CCR5 (0.44) CCR5POLBL3MBTL1MAPTTP53
SCHEMBL5659102 0.77 CCR5 (0.45) CCR5POLB
SCHEMBL5659108 0.77 CCR5 (0.53) CCR5POLBRAB9AGAAL3MBTL1
SCHEMBL5663163 0.76 CCR5 (0.42) CCR5POLBALDH1A1HPGD
SCHEMBL14440824 0.74 CCR5 (0.46) CCR5
SCHEMBL4694331 0.72 TP53 (0.47) POLBL3MBTL1MAPTTP53LMNA
SCHEMBL4690401 0.71 TP53 (0.47) POLBL3MBTL1MAPTTP53LMNA
SCHEMBL3281859 0.71 CCR5 (0.52) CCR5GAATP53LMNASMN1; SMN2

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 3 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 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 1/4885POLB 2402/4885NPC1 2431/4885

“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.