SCHEMBL3623332

SCHEMBL3623332

CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)ccc2OC(C)(C)C)C=CC(=O)C1

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PPARD Q03181 15/20 0.38
PPARA Q07869 15/20 0.38
PPARG P37231 12/20 0.35
LMNA P02545 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
HDAC3 O15379 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
PTGDR2 Q9Y5Y4 1/20 0.33
HTR2A P28223 1/20 0.33
SLC6A4 P31645 1/20 0.33
KCNH2 Q12809 1/20 0.33

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
SCHEMBL3625325 0.81 PPARD (0.37) PPARDPPARAPPARG
SCHEMBL3170727 0.79 CCR2 (0.42) PPARDPPARA
SCHEMBL3627991 0.79 PPARD (0.35) PPARDPPARAPPARGKCNH2
SCHEMBL3165046 0.77 PPARD (0.38) PPARDPPARAPPARG
SCHEMBL3164000 0.73 CCR2 (0.41) PPARDPPARA
SCHEMBL13406155 0.73 CCR2 (0.45) KCNH2
SCHEMBL14513600 0.72 CCR2 (0.51)
SCHEMBL14513598 0.71 CCR2 (0.52)
SCHEMBL3160882 0.70 CCR2 (0.39) PPARDPPARAKCNH2
SCHEMBL18255085 0.69 P2RX7 (0.41) PPARDPPARAPPARGHDAC3HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7700591-B2 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors MERCK & CO., INC. (US) 2010-04-20 US disclosed
US-7700591-B2 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors MERCK & CO., INC. (US) 2010-04-20 US disclosed
US-7700591-B2 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors MERCK & CO., INC. (US) 2010-04-20 US disclosed
US-20060069088-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors MERCK SHARP & DOHME LLC 2006-03-30 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-20060069088-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors CCR1, CCR2, CCRL2 PPARD 193/4885PPARA 286/4885PPARG 174/4885

“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.