SCHEMBL2554940

SCHEMBL2554940

CN(C)CCOc1ccc(CCCO)cc1

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 5/20 0.72
KEAP1 Q14145 1/20 0.60
NFE2L2 Q16236 1/20 0.60
LTA4H P09960 3/20 0.57
EPHX2 P34913 1/20 0.53
ESRRG P62508 2/20 0.52
KCNH2 Q12809 1/20 0.51
ALDH1A1 P00352 3/20 0.50
SMN1; SMN2 Q16637 2/20 0.50
KDM4E B2RXH2 2/20 0.50
MEN1 O00255 1/20 0.50
USP2 O75604 1/20 0.50
LMNA P02545 1/20 0.50
CYP3A4 P08684 1/20 0.50
MAPK1 P28482 1/20 0.50
CASP1 P29466 1/20 0.50
KMT2A Q03164 1/20 0.50
SLCO1B3 Q9NPD5 1/20 0.50
SLCO1B1 Q9Y6L6 1/20 0.50
ESR1 P03372 2/20 0.49

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
SCHEMBL874146 0.85 HRH3 (0.74) HRH3KEAP1NFE2L2LTA4HKCNH2
SCHEMBL28934486 0.84 LTA4H (0.65) HRH3LTA4HEPHX2ALDH1A1SMN1; SMN2
SCHEMBL185585 0.82 HRH3 (0.70) HRH3KEAP1NFE2L2LTA4HESRRG
SCHEMBL3027395 0.82 ALDH1A1 (0.69) LTA4HEPHX2ALDH1A1SMN1; SMN2KDM4E
SCHEMBL4870501 0.82 LTA4H (0.62) HRH3LTA4HEPHX2ALDH1A1SMN1; SMN2
SCHEMBL4990243 0.82 LTA4H (0.62) HRH3LTA4HEPHX2ALDH1A1SMN1; SMN2
SCHEMBL874547 0.82 HRH3 (0.70) HRH3KEAP1NFE2L2LTA4HKCNH2
SCHEMBL28595265 0.82 HRH3 (0.70) HRH3KEAP1NFE2L2LTA4HALDH1A1
SCHEMBL7216854 0.81 ALDH1A1 (0.62) HRH3LTA4HEPHX2ALDH1A1SMN1; SMN2
SCHEMBL4547156 0.81 HRH3 (0.79) HRH3KEAP1NFE2L2LTA4HKCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2555623-A1 FLAVIN DERIVATIVES BioRelix, Inc. (US) 2013-02-13 EP disclosed
US-20130029980-A1 FLAVIN DERIVATIVES COISH PHILIP D G (US) 2013-01-31 US disclosed
US-20130029980-A1 FLAVIN DERIVATIVES COISH PHILIP D G (US) 2013-01-31 US disclosed
US-20130029980-A1 FLAVIN DERIVATIVES COISH PHILIP D G (US) 2013-01-31 US disclosed
WO-2011126567-A1 FLAVIN DERIVATIVES BIORELIX, INC. (US) 2011-10-13 WO disclosed
WO-2011126567-A1 FLAVIN DERIVATIVES BIORELIX, INC. (US) 2011-10-13 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-20130029980-A1 FLAVIN DERIVATIVES BLVRB, FLAD1, FDPS HRH3 4388/4885KEAP1 1495/4885NFE2L2 1149/4885

“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.