SCHEMBL9106997

SCHEMBL9106997

C=C(C)[C@@H]1CC[C@]2(C(=O)Cl)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

nearest known ligand 0.84

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GPBAR1 Q8TDU6 8/20 0.84
▸ LMNA P02545 2/20 0.84
▸ NT5E P21589 2/20 0.84
▸ SMN1; SMN2 Q16637 1/20 0.84
▸ EGLN2 Q96KS0 3/20 0.64
▸ EGLN1 Q9GZT9 3/20 0.64
▸ EGLN3 Q9H6Z9 3/20 0.64
▸ P4HTM Q9NXG6 3/20 0.64
▸ ALB P02768 2/20 0.58
▸ PTPN1 P18031 2/20 0.58
▸ GLI1 P08151 2/20 0.58
▸ USP2 O75604 1/20 0.58
▸ HIF1A Q16665 1/20 0.58
▸ AKR1B10 O60218 1/20 0.58
▸ POLB P06746 1/20 0.58
▸ AKR1B1 P15121 1/20 0.58
▸ DPP4 P27487 1/20 0.58
▸ RORC P51449 1/20 0.58
▸ SAE1 Q9UBE0 1/20 0.58
▸ UBA2 Q9UBT2 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
SCHEMBL10152727 1.00 GPBAR1 (0.84) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL14345289 1.00 GPBAR1 (0.84) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL15979577 1.00 GPBAR1 (0.84) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL13908801 0.92 GPBAR1 (0.87) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL14259781 0.92 GPBAR1 (0.87) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL14682802 0.92 GPBAR1 (0.87) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL13814591 0.92 GPBAR1 (0.87) GPBAR1LMNANT5ESMN1; SMN2EGLN2
Betunolic Acid SCHEMBL13814592 0.91 GPBAR1 (1.00) GPBAR1LMNANT5ESMN1; SMN2EGLN2
Betunolic Acid SCHEMBL13098064 0.91 GPBAR1 (1.00) GPBAR1LMNANT5ESMN1; SMN2EGLN2
Betunolic Acid SCHEMBL10062172 0.91 GPBAR1 (1.00) GPBAR1LMNANT5ESMN1; SMN2EGLN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2576586-B1 C-28 AMIDES OF MODIFIED C-3 BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-08-12 — — EP disclosed
EP-2576586-B1 C-28 AMIDES OF MODIFIED C-3 BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-08-12 — — EP disclosed
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-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-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
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
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
WO-2011153319-A1 C-28 AMIDES OF MODIFIED C-3 BETULINIC ACID DERIVATIVES AS HIV MATURATION INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-12-08 — — WO disclosed
US-5468888-A Lupane derivatives, their preparation and the pharmaceutical compositions which contain them RHONE-POULENC RORER S.A. (FR) 1995-11-21 — — 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 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.

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