SCHEMBL6831438

SCHEMBL6831438

O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.86

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CES1 P23141 3/20 0.86
CES2 O00748 3/20 0.86
TP53 P04637 1/20 0.66
TSHR P16473 3/20 0.64
ALDH1A1 P00352 2/20 0.64
LMNA P02545 1/20 0.61
KMT2A Q03164 3/20 0.57
MEN1 O00255 2/20 0.57
PRSS1 P07477 1/20 0.56
PRSS2 P07478 1/20 0.56
PRSS3 P35030 1/20 0.56
NPC1 O15118 1/20 0.54
RAB9A P51151 1/20 0.54
CA1 P00915 1/20 0.53
CA2 P00918 1/20 0.53
TDP1 Q9NUW8 1/20 0.53
RXFP1 Q9HBX9 1/20 0.53
PHGDH O43175 1/20 0.52

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
SCHEMBL31454122 1.00 CES1 (0.86) CES1CES2TP53TSHRALDH1A1
SCHEMBL31374765 0.93 CES1 (1.00) CES1CES2TP53TSHRALDH1A1
SCHEMBL2156825 0.93 CES1 (1.00) CES1CES2TP53TSHRALDH1A1
SCHEMBL11295400 0.91 CES2 (0.89) CES1CES2TP53TSHRALDH1A1
SCHEMBL31454134 0.91 CES2 (0.89) CES1CES2TP53TSHRALDH1A1
SCHEMBL9126277 0.88 CES1 (0.77) CES1CES2TP53TSHRALDH1A1
SCHEMBL11321858 0.88 CES1 (0.77) CES1CES2TP53TSHRALDH1A1
Benzil SCHEMBL27905655 0.87 CES2 (0.81) CES1CES2TP53TSHRALDH1A1
SCHEMBL3234327 0.86 CES2 (0.68) CES1CES2TP53TSHRALDH1A1
SCHEMBL1370034 0.85 CES1 (1.00) CES1CES2TSHRALDH1A1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040077701-A1 Estrogen receptor modulators CHIRON CORPORATION (US) 2004-04-22 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-20040077701-A1 Estrogen receptor modulators ESR1, ESR2, GPER1 CES1 801/4885CES2 3073/4885TP53 575/4885

“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.