SCHEMBL21775503

SCHEMBL21775503

COc1cccc(OC(NC(C)C)C(C)O)c1

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MTNR1B P49286 13/20 0.49
MTNR1A P48039 12/20 0.49
TSHR P16473 2/20 0.43
ALDH1A1 P00352 1/20 0.43
KDM4E B2RXH2 1/20 0.43
MAPK1 P28482 1/20 0.43
CHRNA1 P02708 1/20 0.43
CHRNG P07510 1/20 0.43
CHRNB1 P11230 1/20 0.43
CHRNB2 P17787 1/20 0.43
SLC6A2 P23975 1/20 0.43
CHRNB4 P30926 1/20 0.43
CHRNA3 P32297 1/20 0.43
CHRNA4 P43681 1/20 0.43
SLC6A3 Q01959 1/20 0.43
CHRND Q07001 1/20 0.43
CES2 O00748 1/20 0.42
CES1 P23141 1/20 0.42

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
SCHEMBL1444226 0.84 MTNR1B (0.49) MTNR1BMTNR1ATSHRALDH1A1KDM4E
SCHEMBL11513409 0.84 ADRB2 (0.48) ALDH1A1
SCHEMBL10345923 0.81 LMNA (0.41) MTNR1BMTNR1ATSHRALDH1A1KDM4E
SCHEMBL20552868 0.77 PPARG (0.43) TSHR
SCHEMBL25179436 0.77 MTNR1B (0.54) MTNR1BMTNR1ATSHRMAPK1CES2
SCHEMBL30333595 0.77 MTNR1B (0.54) MTNR1BMTNR1ATSHRMAPK1CES2
SCHEMBL6256166 0.75 TAAR1 (0.50) MTNR1BMTNR1ATSHRALDH1A1MAPK1
SCHEMBL11019566 0.73 KMT2A (0.49) MTNR1BMTNR1ATSHRALDH1A1MAPK1
SCHEMBL178565 0.73 NPSR1 (0.57) MTNR1BMTNR1AALDH1A1CES2CES1
SCHEMBL21775493 0.73 KMT2A (0.41) ALDH1A1

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
CN-110831584-B Targeted drug rescue with novel compositions, combinations and methods thereof 埃克塞瓦有限责任公司 2023-03-10 CN disclosed
US-20200261442-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF VEPACHEDU SREENIVASARAO (US) 2020-08-20 US disclosed
US-20200069674-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF Exciva GmbH (DE) 2020-03-05 US disclosed
CN-110831584-A Targeted drug rescue with novel compositions, combinations and methods thereof 埃克塞瓦有限责任公司 2020-02-21 CN 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-20200069674-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF HTR2A, HTR2C, CYP3A43 MTNR1B 139/4885MTNR1A 178/4885TSHR 1153/4885
US-20200261442-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF HTR2C, HTR2A, HTR3A MTNR1B 95/4885MTNR1A 99/4885TSHR 1538/4885

“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.