SCHEMBL13645897

SCHEMBL13645897

CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC[C@@H](NC(=O)OC(C)(C)C)C1

nearest known ligand 0.49

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CCR2 P41597 19/20 0.49
CCR1 P32246 1/20 0.48
TMEM97 Q5BJF2 1/20 0.48
SIGMAR1 Q99720 1/20 0.48

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
SCHEMBL13646050 0.86 CCR2 (0.51) CCR2CCR1TMEM97SIGMAR1
SCHEMBL14100701 0.85 CCR2 (0.62) CCR2CCR1TMEM97SIGMAR1
SCHEMBL13645896 0.84 CCR2 (0.49) CCR2CCR1
SCHEMBL14100779 0.84 CCR2 (0.59) CCR2CCR1TMEM97SIGMAR1
SCHEMBL14344599 0.83 CCR2 (0.70) CCR2
SCHEMBL13645893 0.83 CCR2 (0.70) CCR2
SCHEMBL14599156 0.82 CCR2 (0.72) CCR2CCR1TMEM97SIGMAR1
SCHEMBL13646041 0.82 CCR2 (0.47) CCR2CCR1
SCHEMBL13646043 0.82 CCR2 (0.47) CCR2CCR1
SCHEMBL13226276 0.81 CCR2 (0.51) CCR2CCR1TMEM97SIGMAR1

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
US-7598243-B2 inhibit atherosclerotic lesion formation and pathological progression by impairing monocyte recruitment and differentiation in the arterial wall; antiinflammatory, anticarcinogenic agent; autoimmune diseases MERCK & CO., INC. (US) 2009-10-06 US disclosed
US-20080081803-A1 Heterocyclic cyclopentyl tetrahydroisoquinoline and tetrahydropyridopyridine modulators of chemokine receptor activity MERCK SHARP & DOHME CORP. 2008-04-03 US disclosed
US-7166614-B2 Tetrahydropyranyl cyclopentyl tetrahydroisoquinoline modulators of chemokine receptor activity MERCK & CO., INC. (US) 2007-01-23 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-20080081803-A1 Heterocyclic cyclopentyl tetrahydroisoquinoline and tetrahydropyridopyridine modulators of chemokine receptor activity CCR1, CCR5, CCR2 CCR2 3/4885CCR1 1/4885TMEM97 1094/4885

“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.