SCHEMBL3434478

SCHEMBL3434478

[C-]#[N+]C1=C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)OC(=O)[C@]56CC[C@@H](C(=C)C)[C@@H]5[C@H]5CC[C@@H]7[C@@]8(C)C=C(C#N)C(=O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GPBAR1 Q8TDU6 5/20 0.47
▸ LMNA P02545 2/20 0.47
▸ NT5E P21589 2/20 0.47
▸ SMN1; SMN2 Q16637 1/20 0.47
▸ EGLN2 Q96KS0 2/20 0.43
▸ EGLN1 Q9GZT9 2/20 0.43
▸ EGLN3 Q9H6Z9 2/20 0.43
▸ P4HTM Q9NXG6 2/20 0.43
▸ GLI1 P08151 3/20 0.43
▸ MAPT P10636 1/20 0.43
▸ ATM Q13315 1/20 0.43
▸ NPSR1 Q6W5P4 1/20 0.43
▸ RELA Q04206 1/20 0.42
▸ RORC P51449 2/20 0.42
▸ NFE2L2 Q16236 1/20 0.42
▸ ALB P02768 2/20 0.41
▸ PTPN1 P18031 2/20 0.41
▸ USP2 O75604 1/20 0.41
▸ HIF1A Q16665 1/20 0.41
▸ AKR1B10 O60218 1/20 0.41

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
Lupane Anhydride SCHEMBL2135129 0.93 GPBAR1 (0.54) GPBAR1LMNANT5ESMN1; SMN2EGLN2
Lupane Anhydride SCHEMBL3525136 0.93 GPBAR1 (0.54) GPBAR1LMNANT5ESMN1; SMN2EGLN2
Lupane Anhydride SCHEMBL2133330 0.93 GPBAR1 (0.54) GPBAR1LMNANT5ESMN1; SMN2EGLN2
Lupane Anhydride SCHEMBL2141349 0.93 GPBAR1 (0.54) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL3527425 0.88 NFE2L2 (0.53) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL3434483 0.88 GPBAR1 (0.50) GPBAR1LMNANT5ESMN1; SMN2EGLN2
SCHEMBL3434971 0.86 GPBAR1 (0.61) GPBAR1LMNANT5ESMN1; SMN2GLI1
SCHEMBL5442215 0.86 GPBAR1 (0.64) GPBAR1LMNANT5ESMN1; SMN2GLI1
SCHEMBL14398790 0.86 GPBAR1 (0.64) GPBAR1LMNANT5ESMN1; SMN2GLI1
SCHEMBL13351911 0.86 GPBAR1 (0.64) GPBAR1LMNANT5ESMN1; SMN2GLI1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8778990-B2 Betulinic acid derivatives and methods of use thereof TRUSTEES OF DARTMOUTH COLLEGE (US) 2014-07-15 — — US disclosed
US-20120101149-A1 Betulinic Acid Derivatives and Methods of Use Thereof REATA PHARMACEUTICALS, INC. 2012-04-26 — — 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-20120101149-A1 Betulinic Acid Derivatives and Methods of Use Thereof BET1, PGGT1B, CYP3A5 GPBAR1 75/4885LMNA 1890/4885NT5E 591/4885

“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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