Simmondsin

Simmondsin

SCHEMBL24484258

COC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O)C1OC

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPT P10636 1/20 0.39
SYNJ2 O15056 2/20 0.38
STAT3 P40763 5/20 0.37
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
PTPN1 P18031 2/20 0.36
GJA1 P17302 1/20 0.36
GJB2 P29033 1/20 0.36
CYP2C9 P11712 1/20 0.36
TSHR P16473 1/20 0.36
ALDH1A1 P00352 1/20 0.36
LGALS8 O00214 1/20 0.35
LGALS3 P17931 1/20 0.35
LGALS4 P56470 1/20 0.35
AMY2A P04746 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.34

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
Simmondsin SCHEMBL11411453 1.00 MAPT (0.39) MAPTSYNJ2STAT3MEN1KMT2A
Simmondsin SCHEMBL11521057 1.00 MAPT (0.39) MAPTSYNJ2STAT3MEN1KMT2A
Simmondsin SCHEMBL161237 1.00 MAPT (0.39) MAPTSYNJ2STAT3MEN1KMT2A
Simmondsin SCHEMBL29466685 1.00 MAPT (0.39) MAPTSYNJ2STAT3MEN1KMT2A
SCHEMBL26355780 0.87 SYNJ2 (0.40) SYNJ2STAT3MEN1KMT2APTPN1
SCHEMBL30615017 0.70 PTPN1 (0.44) MAPTSYNJ2MEN1KMT2APTPN1
SCHEMBL30089929 0.70 PTPN1 (0.44) MAPTSYNJ2MEN1KMT2APTPN1
SCHEMBL5791294 0.69 MAPT (0.40) MAPTSYNJ2STAT3MEN1KMT2A
SCHEMBL13401880 0.69 SYNJ2 (0.48) MAPTSYNJ2MEN1KMT2APTPN1
SCHEMBL24737159 0.68 MEN1 (0.45) SYNJ2STAT3MEN1KMT2AGJA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11773055-B2 Chemical derivatives and methods for synthesizing and compounding chemical derivatives related to capsaicin palmitate and capsaicin prodrugs CHORDA PHARMA, INC. (US) 2023-10-03 US disclosed
US-11773055-B2 Chemical derivatives and methods for synthesizing and compounding chemical derivatives related to capsaicin palmitate and capsaicin prodrugs CHORDA PHARMA, INC. (US) 2023-10-03 US disclosed
US-20220168259-A1 CHEMICAL DERIVATIVES AND METHODS FOR SYNTHESIZING AND COMPOUNDING CHEMICAL DERIVATIVES RELATED TO CAPSAICIN PALMITATE AND CAPSAICIN PRODRUGS CHORDA PHARMA, INC. 2022-06-02 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-11773055-B2 Chemical derivatives and methods for synthesizing and compounding chemical derivatives related to capsaicin palmitate and capsaicin prodrugs HCAR2, HCAR3, TRPV1 MAPT 3270/4885SYNJ2 2213/4885STAT3 3696/4885
US-20220168259-A1 CHEMICAL DERIVATIVES AND METHODS FOR SYNTHESIZING AND COMPOUNDING CHEMICAL DERIVATIVES RELATED TO CAPSAICIN PALMITATE AND CAPSAICIN PRODRUGS HCAR2, HCAR3, TRPV1 MAPT 3270/4885SYNJ2 2213/4885STAT3 3696/4885

“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.