Sugi Predict

Sugi Predict / Compounds / SCHEMBL9933696

SCHEMBL9933696

SCHEMBL9933696

COC(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3cccnc3)N2C(=O)O)cc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 1/20 0.38
▸ ALDH1A1 P00352 2/20 0.35
▸ KDM4E B2RXH2 1/20 0.35
▸ HSD17B10 Q99714 1/20 0.35
▸ ADRB3 P13945 2/20 0.34
▸ ADRB1 P08588 1/20 0.34
▸ CYP3A4 P08684 6/20 0.34
▸ MAPK1 P28482 1/20 0.34
▸ TSHR P16473 2/20 0.33
▸ ALPL P05186 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ CCR5 P51681 1/20 0.33
▸ TP53 P04637 1/20 0.33
▸ SLC6A2 P23975 1/20 0.33
▸ SLC6A4 P31645 1/20 0.33
▸ SLC6A3 Q01959 1/20 0.33
▸ KCNA5 P22460 1/20 0.33
▸ MGAM O43451 1/20 0.33
▸ AMY1A P0DUB6 1/20 0.33

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
SCHEMBL9933699 1.00 MAPT (0.38) MAPTALDH1A1KDM4EHSD17B10ADRB3
SCHEMBL9933528 0.92 CCR5 (0.38) MAPTALDH1A1CCR5
SCHEMBL9933525 0.92 CCR5 (0.38) MAPTALDH1A1CCR5
SCHEMBL17986557 0.91 HDAC1 (0.38) MAPTALDH1A1KDM4EHSD17B10CYP3A4
SCHEMBL16629708 0.91 HDAC1 (0.38) MAPTALDH1A1KDM4EHSD17B10CYP3A4
SCHEMBL16619092 0.91 HDAC1 (0.38) MAPTALDH1A1KDM4EHSD17B10CYP3A4
SCHEMBL18210791 0.91 HDAC1 (0.38) MAPTALDH1A1KDM4EHSD17B10CYP3A4
SCHEMBL13269858 0.89 SLC6A4 (0.33) ADRB3SLC6A2SLC6A4SLC6A3
SCHEMBL13269859 0.89 SLC6A4 (0.33) ADRB3SLC6A2SLC6A4SLC6A3
SCHEMBL9934187 0.86 KDM4E (0.34) MAPTKDM4EHSD17B10ADRB3ADRB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2470012-B1 NOVEL PYRROLIDINE DERIVED BETA 3 ADRENERGIC RECEPTOR AGONISTS MERCK SHARP & DOHME (US) 2014-11-05 — — EP disclosed
US-8604038-B2 Pyrrolidine derived beta 3 adrenergic receptor agonists MERCK SHARP & DOHME CORP. (US) 2013-12-10 — — US disclosed
US-8354403-B2 Pyrrolidine derived beta 3 adrenergic receptor agonists MERCK SHARP & DOHME CORP. (US) 2013-01-15 — — US disclosed
US-20120225886-A1 NOVEL PYRROLIDINE DERIVED BETA 3 ADRENERGIC RECEPTOR AGONISTS MERCK SHARP & DOHME, CORP. (US) 2012-09-06 — — US disclosed
US-20120157432-A1 NOVEL PYRROLIDINE DERIVED BETA 3 ADRENERGIC RECEPTOR AGONISTS MERCK SHARP & DOHME, CORP. (US) 2012-06-21 — — 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 (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-20120225886-A1 NOVEL PYRROLIDINE DERIVED BETA 3 ADRENERGIC RECEPTOR AGONISTS ADRB3, ADRB1, ADRB2 MAPT 2512/4885ALDH1A1 534/4885KDM4E 3804/4885
US-20120157432-A1 NOVEL PYRROLIDINE DERIVED BETA 3 ADRENERGIC RECEPTOR AGONISTS ADRB3, ADRB1, ADRB2 MAPT 2512/4885ALDH1A1 534/4885KDM4E 3804/4885

“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.