SCHEMBL9986376

SCHEMBL9986376

O=c1ccccn1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.48
MAPK1 P28482 2/20 0.48
HIF1A Q16665 2/20 0.48
CYP1A2 P05177 1/20 0.48
CYP3A4 P08684 1/20 0.48
CYP2D6 P10635 1/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
GUSB P08236 1/20 0.44
KMT2A Q03164 4/20 0.41
MEN1 O00255 3/20 0.41
CA12 O43570 2/20 0.40
HSPB1 P04792 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA9 Q16790 1/20 0.40
CTDSP1 Q9GZU7 1/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
ATM Q13315 1/20 0.38

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
SCHEMBL12032450 0.86 MCOLN3 (0.46) ALDH1A1MAPK1CYP3A4KMT2AMEN1
SCHEMBL12051641 0.83 THRB (0.33) ALDH1A1MAPK1HIF1ACYP1A2CYP3A4
SCHEMBL9986290 0.81 MMP2 (0.42) ALDH1A1MAPK1KMT2AMEN1CA12
SCHEMBL29589075 0.75 ALDH1A1 (0.42) ALDH1A1MAPK1HIF1ACYP1A2CYP3A4
SCHEMBL4450405 0.75 ALDH1A1 (0.55) ALDH1A1MAPK1HIF1ACYP1A2CYP3A4
SCHEMBL9986844 0.74 ALDH1A1 (0.53) ALDH1A1MAPK1HIF1ACYP1A2CYP3A4
SCHEMBL30691804 0.73 CYP1A2 (0.58) ALDH1A1MAPK1HIF1ACYP1A2CYP3A4
SCHEMBL20547997 0.73 CYP1A2 (0.58) ALDH1A1MAPK1HIF1ACYP1A2CYP3A4
SCHEMBL11817089 0.72 ALDH1A1 (0.52) ALDH1A1MAPK1HIF1ACYP1A2CYP3A4
SCHEMBL29274923 0.72 ALDH1A1 (0.50) ALDH1A1MAPK1HIF1ACYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8889638-B2 Stimulus-triggered prodrugs THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2014-11-18 US disclosed
US-8889638-B2 Stimulus-triggered prodrugs THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2014-11-18 US disclosed
US-20110312905-A1 STIMULUS-TRIGGERED PRODRUGS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2011-12-22 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-20110312905-A1 STIMULUS-TRIGGERED PRODRUGS PREP, ADAM10, DNPEP ALDH1A1 1555/4885MAPK1 1701/4885HIF1A 258/4885

“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.