SCHEMBL5889844

SCHEMBL5889844

O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc([N+](=O)[O-])cn1CC1CC1

nearest known ligand 0.34

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.34
CNR1 P21554 2/20 0.34
CNR2 P34972 2/20 0.34
AR P10275 2/20 0.33
ALDH1A1 P00352 3/20 0.31
CHRNB2 P17787 1/20 0.31
CHRNA4 P43681 1/20 0.31
POLB P06746 2/20 0.31
MAPT P10636 3/20 0.31
DRD2 P14416 2/20 0.31
LMNA P02545 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
SCHEMBL1844219 0.82 AR (0.46) ARALDH1A1MAPTLMNA
SCHEMBL5676515 0.81 GAA (0.36) ALDH1A1MAPT
SCHEMBL1841466 0.79 SIGMAR1 (0.37) SIGMAR1ARMAPTLMNA
SCHEMBL6825077 0.78 AR (0.45) ARALDH1A1MAPT
SCHEMBL7607374 0.75 DRD2 (0.36) DRD2
SCHEMBL6805379 0.73 AR (0.39) ARPOLBMAPTLMNA
SCHEMBL5889821 0.72 CTSB (0.36) CNR1CNR2ARALDH1A1POLB
Hydrochloric Acid SCHEMBL5889484 0.70 OPRM1 (0.32) SIGMAR1ARALDH1A1MAPT
Hydrochloric Acid SCHEMBL5889482 0.68 POLB (0.33) SIGMAR1ALDH1A1POLBMAPT
SCHEMBL31211326 0.64 SMN1; SMN2 (0.40) ALDH1A1POLBMAPT

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-7064218-B2 Aromatic compounds and poly(oxyalkylene) containing aromatic compounds possessing antibacterial, antifungal or antitumor activity GENELABS TECHNOLOGIES, INC. (US) 2006-06-20 US disclosed
US-20030212113-A1 Novel aromatic compounds and poly(oxyalkylene) containing aromatic compounds possessing antibacterial, antifungal or antitumor activity GLAXOSMITHKLINE LLC 2003-11-13 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-20030212113-A1 Novel aromatic compounds and poly(oxyalkylene) containing aromatic compounds possessing antibacterial, antifungal or antitumor activity TYR, CYP51A1, ODC1 SIGMAR1 658/4885CNR1 3676/4885CNR2 4172/4885

“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.