SCHEMBL545178

SCHEMBL545178

CCOC(=O)C1([N+](=O)[O-])CC1c1c(F)c(F)c(F)c(F)c1F

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTOR P42345 1/20 0.40
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 3/20 0.32
GAA P10253 1/20 0.32
POLB P06746 2/20 0.31
ALDH1A1 P00352 2/20 0.31
GALR2 O43603 1/20 0.31
MITF O75030 1/20 0.31
LMNA P02545 1/20 0.31
HSP90AA1 P07900 1/20 0.31
HPGD P15428 1/20 0.31
XBP1 P17861 1/20 0.31
CCR6 P51684 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
CACNA1F O60840 1/20 0.30
ADORA3 P0DMS8 1/20 0.30
CACNA1D Q01668 1/20 0.30
CACNA1S Q13698 1/20 0.30
CACNA1C Q13936 1/20 0.30
OPRM1 P35372 1/20 0.30

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
SCHEMBL544636 0.80 GAA (0.42) SMN1; SMN2GAAPOLBALDH1A1LMNA
SCHEMBL544674 0.77 SMN1; SMN2 (0.52) SMN1; SMN2GAAPOLBALDH1A1LMNA
SCHEMBL544652 0.77 GAA (0.43) SMN1; SMN2GAAALDH1A1LMNANPSR1
SCHEMBL544761 0.75 OPRK1 (0.45) SMN1; SMN2GAAPOLBHPGDNPSR1
SCHEMBL544774 0.75 GAA (0.42) SMN1; SMN2GAAPOLBALDH1A1LMNA
SCHEMBL544900 0.75 CA1 (0.42) RAB9ASMN1; SMN2GAAALDH1A1NPSR1
SCHEMBL545026 0.75 KDM1A (0.43) SMN1; SMN2GAAPOLBALDH1A1LMNA
SCHEMBL544728 0.73 SMN1; SMN2 (0.40) RAB9ASMN1; SMN2GAAALDH1A1LMNA
SCHEMBL28931334 0.73 ADORA2B (0.45) SMN1; SMN2GAAPOLBALDH1A1HPGD
SCHEMBL545242 0.73 CACNA1F (0.44) SMN1; SMN2GAAPOLBALDH1A1LMNA

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
US-8110699-B2 Cobalt-catalyzed asymmetric cyclopropanation of alkenes with α-nitrodiazoacetates UNIVERSITY OF SOUTH FLORIDA (US) 2012-02-07 US disclosed
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
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 MTOR 4280/4885RAB9A 4049/4885SMN1; SMN2 3103/4885

“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.