SCHEMBL4310481

SCHEMBL4310481

O=[N+]([O-])c1ccc([N+](=O)[O-])c(C(F)(F)F)c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.53
GPR35 Q9HC97 2/20 0.53
HIF1A Q16665 1/20 0.53
SIRT6 Q8N6T7 1/20 0.51
PDE7A Q13946 1/20 0.51
AR P10275 4/20 0.50
CYP3A4 P08684 3/20 0.50
TSHR P16473 3/20 0.50
SMN1; SMN2 Q16637 3/20 0.50
LMNA P02545 2/20 0.50
CYP1A2 P05177 2/20 0.50
CYP2C9 P11712 2/20 0.50
CYP2C19 P33261 2/20 0.50
PGR P06401 2/20 0.50
MAPK1 P28482 2/20 0.50
TP53 P04637 2/20 0.50
CES2 O00748 1/20 0.50
ABCB11 O95342 1/20 0.50
GLA P06280 1/20 0.50
ADORA3 P0DMS8 1/20 0.50

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
SCHEMBL31138869 1.00 ALDH1A1 (0.53) ALDH1A1GPR35HIF1ASIRT6PDE7A
SCHEMBL8147133 0.85 ALDH1A1 (0.58) ALDH1A1GPR35HIF1APDE7ATSHR
SCHEMBL1999857 0.84 PDE7A (0.54) ALDH1A1HIF1APDE7AARTSHR
SCHEMBL3207733 0.82 AR (0.53) ALDH1A1PDE7AARCYP3A4TDP1
SCHEMBL1532376 0.81 FFAR4 (0.60) ALDH1A1HIF1APDE7ACYP3A4TSHR
SCHEMBL85544 0.81 ALDH1A1 (0.58) ALDH1A1HIF1APDE7AARTSHR
SCHEMBL3965308 0.81 PDE7A (0.51) ALDH1A1HIF1APDE7AARTSHR
Water SCHEMBL27993079 0.81 AR (0.52) ALDH1A1PDE7AARCYP3A4TDP1
SCHEMBL1998640 0.81 CYP3A4 (0.52) ALDH1A1HIF1ASIRT6ARCYP3A4
SCHEMBL29788520 0.81 ATM (0.60) ALDH1A1SIRT6ARCYP3A4TSHR

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-20090253024-A1 Nitro-Compound Cathodes for Batteries and Semi-Fuel Cells NANOMATERIALS DISCOVERY CORPORATION 2009-10-08 US claimed
US-20090253024-A1 Nitro-Compound Cathodes for Batteries and Semi-Fuel Cells NANOMATERIALS DISCOVERY CORPORATION 2009-10-08 US disclosed
US-20090226368-A1 Androgen-Receptor (AR) Ligands for Use in the Treatment and Diagnosis of AR-Related Pathologies MEDICAL RESEARCH FUND AT THE TEL AVIV SOURASKY MEDICAL CENTER (IL) 2009-09-10 US disclosed
WO-2007057909-A1 ANDROGEN-RECEPTOR (AR) LIGANDS FOR USE IN THE TREATMENT AND DIAGNOSIS OF AR-RELATED PATHOLOGIES HADASIT MEDICAL RESEARCH SERVICES & DEVELOPMENT LTD. (IL) 2007-05-24 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-20090226368-A1 Androgen-Receptor (AR) Ligands for Use in the Treatment and Diagnosis of AR-Related Pathologies AR, SHBG, ESRRB ALDH1A1 432/4885GPR35 69/4885HIF1A 1110/4885

“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.