SCHEMBL9891295

SCHEMBL9891295

CC(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(OC=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

nearest known ligand 0.52

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ NR1H4 Q96RI1 15/20 0.52
▸ GPBAR1 Q8TDU6 5/20 0.47

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
SCHEMBL9891294 0.92 NR1H4 (0.53) NR1H4GPBAR1
SCHEMBL9108995 0.90 NR1H4 (0.58) NR1H4GPBAR1
SCHEMBL9109186 0.90 NR1H4 (0.55) NR1H4GPBAR1
SCHEMBL9888565 0.83 GPBAR1 (0.64) GPBAR1
SCHEMBL16995375 0.81 NR1H4 (0.44) NR1H4GPBAR1
SCHEMBL9891270 0.80 NR1H4 (0.68) NR1H4GPBAR1
SCHEMBL9891251 0.80 RORC (0.56) —
SCHEMBL9107213 0.77 NR1H4 (0.65) NR1H4GPBAR1
SCHEMBL9106823 0.77 NR1H4 (0.65) NR1H4GPBAR1
SCHEMBL9888598 0.77 GPBAR1 (0.61) GPBAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120142653-A1 C-28 AMIDES OF MODIFIED C-3 BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-06-07 — — 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-20120142653-A1 C-28 AMIDES OF MODIFIED C-3 BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS ERG28, BET1, BRD3 NR1H4 2324/4885GPBAR1 2177/4885

“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.

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