SCHEMBL545458

SCHEMBL545458

O=C(O)C1([N+](=O)[O-])CC1c1cccc([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.48
L3MBTL1 Q9Y468 2/20 0.48
LMNA P02545 3/20 0.47
TP53 P04637 1/20 0.46
SLC9A1 P19634 1/20 0.45
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
NPC1 O15118 1/20 0.44
CASP3 P42574 1/20 0.44
RAB9A P51151 1/20 0.44
SENP8 Q96LD8 1/20 0.44
SENP7 Q9BQF6 1/20 0.44
SENP6 Q9GZR1 1/20 0.44
TSHR P16473 1/20 0.44
DDX3X O00571 1/20 0.44
POLB P06746 1/20 0.44
MAPT P10636 1/20 0.44
HTT P42858 1/20 0.44
CTDSP1 Q9GZU7 1/20 0.44
CES2 O00748 1/20 0.44

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
SCHEMBL545459 1.00 ALDH1A1 (0.48) ALDH1A1L3MBTL1LMNATP53SLC9A1
SCHEMBL545135 0.85 CYP2C19 (0.43) ALDH1A1LMNAMEN1KMT2AKDM1A
SCHEMBL545048 0.81 NR3C2 (0.52) ALDH1A1L3MBTL1LMNAMEN1KMT2A
SCHEMBL544647 0.81 CACNA1C (0.57) ALDH1A1LMNAMEN1KMT2ATSHR
SCHEMBL670171 0.79 MEN1 (0.43) ALDH1A1L3MBTL1LMNATP53SLC9A1
SCHEMBL670172 0.79 MEN1 (0.43) ALDH1A1L3MBTL1LMNATP53SLC9A1
SCHEMBL10071239 0.76 LMNA (0.51) ALDH1A1L3MBTL1LMNAMEN1KMT2A
SCHEMBL29897086 0.75 ALDH1A1 (0.47) ALDH1A1L3MBTL1LMNATP53SLC9A1
SCHEMBL29897103 0.75 ALDH1A1 (0.47) ALDH1A1L3MBTL1LMNATP53SLC9A1
SCHEMBL12860013 0.75 LIG1 (0.40) LMNAMEN1KMT2ANPC1CASP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8110699-B2 Cobalt-catalyzed asymmetric cyclopropanation of alkenes with α-nitrodiazoacetates UNIVERSITY OF SOUTH FLORIDA (US) 2012-02-07 US disclosed
US-20100081838-A1 Cobalt-Catalyzed Asymmetric Cyclopropanation of Alkenes with alpha-Nitrodiazoacetates UNIVERSITY OF SOUTH FLORIDA (US) 2010-04-01 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 (1 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-20100081838-A1 Cobalt-Catalyzed Asymmetric Cyclopropanation of Alkenes with alpha-Nitrodiazoacetates PPOX, IDH3A, HMOX2 ALDH1A1 665/4885L3MBTL1 3466/4885LMNA 3375/4885

“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.