SCHEMBL636644

SCHEMBL636644

COC(=O)[C@H]1C[C@@H]2OC(C)(C)O[C@@H]2C1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 2/20 0.46
CHRNA4 P43681 2/20 0.46
CHRNB4 P30926 1/20 0.46
CHRNA3 P32297 1/20 0.46
CHRNA7 P36544 1/20 0.46
PPM1B O75688 1/20 0.35
PTPN1 P18031 1/20 0.35
PPP1CC P36873 1/20 0.35
BRD4 O60885 1/20 0.34
TP53 P04637 1/20 0.34
MAPK1 P28482 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
ALDH1A1 P00352 1/20 0.32
ATM Q13315 1/20 0.31

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
SCHEMBL21703886 1.00 CHRNB2 (0.46) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL17583755 1.00 CHRNB2 (0.46) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL19559647 0.89 PPM1B (0.39) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL10016150 0.85 CHRNB2 (0.38) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL12240497 0.80 MMP1 (0.34) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL30747427 0.79 MEN1 (0.40) PPM1BPTPN1PPP1CCALDH1A1
SCHEMBL3554079 0.79 CHRNB2 (0.52) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL741705 0.79 CHRNB2 (0.52) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL3547654 0.79 CHRNB2 (0.52) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL3547656 0.79 CHRNB2 (0.52) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7

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
US-20200048183-A1 ANTIMICROBIAL AGENTS UNIV WARWICK (GB) 2020-02-13 US disclosed
US-20150175530-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. 2015-06-25 US disclosed
US-20150175530-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. 2015-06-25 US disclosed
US-8119806-B2 Cicletanine derivatives MERCK SHARP & DOHME CORP. (US) 2012-02-21 US disclosed
EP-2326652-A1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS Merck Sharp & Dohme Corp. (US) 2011-06-01 EP 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-20200048183-A1 ANTIMICROBIAL AGENTS C3AR1, HCAR3, C5AR1 CHRNB2 567/4885CHRNA4 389/4885CHRNB4 393/4885
US-20150175530-A1 ANTIBACTERIAL AGENTS MRPL21, ABCB11, LSS CHRNB2 4873/4885CHRNA4 4883/4885CHRNB4 4869/4885

“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.