SCHEMBL21296822

SCHEMBL21296822

CC(C)(C)OC(=O)n1nccc1-c1cccc([N+](=O)[O-])c1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.44
PKM P14618 1/20 0.44
PDE4B Q07343 2/20 0.43
MAPT P10636 5/20 0.42
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
ALOX5 P09917 1/20 0.42
LMNA P02545 1/20 0.40
GAA P10253 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
AMY1A P0DUB6 1/20 0.39
NR3C2 P08235 1/20 0.39
SLC6A4 P31645 1/20 0.39
TDP1 Q9NUW8 1/20 0.39

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
SCHEMBL21296771 0.81 MAP2K4 (0.39) MAPTNPC1RAB9ASMN1; SMN2
SCHEMBL4717161 0.79 HSP90AA1 (0.46) ALDH1A1PKMMAPTNPC1RAB9A
SCHEMBL23213140 0.78 ALDH1A1 (0.48) ALDH1A1PKMPDE4BMAPTNPC1
SCHEMBL29796135 0.78 ALDH1A1 (0.48) ALDH1A1PKMPDE4BMAPTNPC1
SCHEMBL13426427 0.78 PDE4B (0.47) ALDH1A1PKMPDE4BMAPTNPC1
SCHEMBL31226734 0.78 ALDH1A1 (0.45) ALDH1A1PKMPDE4BMAPTNPC1
SCHEMBL1019778 0.77 F2 (0.45) ALDH1A1PKMPDE4BMAPTNPC1
SCHEMBL20501018 0.76 ALDH1A1 (0.44) ALDH1A1PKMMAPTNPC1RAB9A
SCHEMBL21296782 0.76 PDE4B (0.41) ALDH1A1PDE4BMAPTNPC1RAB9A
SCHEMBL28645084 0.75 ALDH1A1 (0.49) ALDH1A1PKMMAPTNPC1RAB9A

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-11530181-B2 IL-6 inhibitors and methods of treatment UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2022-12-20 US disclosed
US-20210206718-A1 IL-6 INHIBITORS AND METHODS OF TREATMENT UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED 2021-07-08 US disclosed
WO-2019165158-A1 IL-6 INHIBITORS AND METHODS OF TREATMENT UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2019-08-29 WO 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-11530181-B2 IL-6 inhibitors and methods of treatment IL6, IL6ST, IL2 ALDH1A1 1242/4885PKM 2503/4885PDE4B 940/4885
US-20210206718-A1 IL-6 INHIBITORS AND METHODS OF TREATMENT IL6, IL6ST, IL2 ALDH1A1 1242/4885PKM 2503/4885PDE4B 940/4885

“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.