SCHEMBL9888596

SCHEMBL9888596

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

nearest known ligand 0.79

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 2/20 0.58
LMNA P02545 1/20 0.58
NT5E P21589 1/20 0.58
SMN1; SMN2 Q16637 1/20 0.58

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
SCHEMBL9888560 0.93
SCHEMBL9888513 0.92 GPBAR1 (0.56) GPBAR1LMNANT5ESMN1; SMN2
SCHEMBL9888553 0.90 LMNA (0.57) GPBAR1LMNANT5ESMN1; SMN2
SCHEMBL9888477 0.89 LMNA (0.63) GPBAR1LMNANT5ESMN1; SMN2
SCHEMBL14682840 0.89 LMNA (0.63) GPBAR1LMNANT5ESMN1; SMN2
SCHEMBL18124324 0.89 LMNA (0.63) GPBAR1LMNANT5ESMN1; SMN2
SCHEMBL18124326 0.89 LMNA (0.63) GPBAR1LMNANT5ESMN1; SMN2
SCHEMBL9891361 0.89
SCHEMBL9891304 0.89
SCHEMBL9888556 0.89 NT5E (0.54) GPBAR1LMNANT5ESMN1; 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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8802661-B2 C-28 amides of modified C-3 betulinic acid derivatives as HIV maturation inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-08-12 US disclosed
US-8754068-B2 Modified C-3 betulinic acid derivatives as HIV maturation inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-06-17 US disclosed
US-20120142707-A1 MODIFIED C-3 BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-06-07 US disclosed
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 (2 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-20120142707-A1 MODIFIED C-3 BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS BET1, BIRC3, CYTH3 GPBAR1 2452/4885LMNA 1373/4885NT5E 2427/4885
US-20120142653-A1 C-28 AMIDES OF MODIFIED C-3 BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS ERG28, BET1, BRD3 GPBAR1 2177/4885LMNA 2335/4885NT5E 3212/4885

“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.