SCHEMBL545534

SCHEMBL545534

CC(C)(C)OC(=O)N1CCN(CCOc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RXFP1 Q9HBX9 1/20 0.53
ALDH1A1 P00352 8/20 0.52
KDM4E B2RXH2 5/20 0.52
GAA P10253 1/20 0.48
STAT3 P40763 1/20 0.46
TDP1 Q9NUW8 1/20 0.46
CYP1A2 P05177 2/20 0.46
CYP3A4 P08684 2/20 0.46
CYP2D6 P10635 2/20 0.46
CYP2C19 P33261 2/20 0.46
LMNA P02545 3/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
HPGD P15428 1/20 0.44
MAPT P10636 3/20 0.43
NPC1 O15118 1/20 0.43
RAB9A P51151 1/20 0.43
MEN1 O00255 1/20 0.43
KMT2A Q03164 1/20 0.43
CYP2C9 P11712 1/20 0.42
TP53 P04637 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
SCHEMBL4682260 0.87 ALDH1A1 (0.57) ALDH1A1KDM4EGAASTAT3TDP1
SCHEMBL545606 0.84 RXFP1 (0.56) RXFP1ALDH1A1KDM4EGAALMNA
SCHEMBL1264401 0.82 ALDH1A1 (0.53) ALDH1A1KDM4EGAATDP1LMNA
SCHEMBL20137410 0.82 MGLL (0.50) ALDH1A1STAT3CYP2D6LMNAMAPT
SCHEMBL22118025 0.81 ALDH1A1 (0.51) RXFP1ALDH1A1KDM4EGAATDP1
SCHEMBL13648180 0.80 ALDH1A1 (0.48) RXFP1ALDH1A1KDM4EGAATDP1
SCHEMBL3730926 0.79 MAPT (0.61) ALDH1A1GAATDP1CYP1A2CYP3A4
SCHEMBL30301697 0.79 MAPT (0.61) ALDH1A1GAATDP1CYP1A2CYP3A4
SCHEMBL14453644 0.79 GPR119 (0.52) ALDH1A1CYP1A2CYP3A4CYP2D6CYP2C19
SCHEMBL29716350 0.79 LTA4H (0.56) RXFP1KDM4EMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8110687-B2 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-07 US disclosed
US-8110687-B2 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-07 US disclosed
US-8110687-B2 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-07 US disclosed
US-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-06-28 US disclosed
US-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-06-28 US disclosed
US-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-06-28 US disclosed
WO-2007067444-A1 BICYCLIC COMPOUNDS WITH KINASE INHIBITORY ACTIVITY MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-06-14 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 (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-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MAP3K20, MAP3K1, MAP3K5 RXFP1 4811/4885ALDH1A1 4226/4885KDM4E 1104/4885

“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.