SCHEMBL3662651

SCHEMBL3662651

NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1

nearest known ligand 0.78

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.78
SMN1; SMN2 Q16637 1/20 0.78
TSHR P16473 2/20 0.58
TP53 P04637 1/20 0.55
TDP1 Q9NUW8 2/20 0.52
LMNA P02545 3/20 0.50
GAA P10253 1/20 0.50
DHODH Q02127 2/20 0.49
MEN1 O00255 2/20 0.47
KMT2A Q03164 2/20 0.47
SRD5A2 P31213 1/20 0.47
ALDH1A1 P00352 2/20 0.46
CASR P41180 1/20 0.46
ATM Q13315 1/20 0.45
ALOX5 P09917 2/20 0.44
CA1 P00915 1/20 0.43
CA2 P00918 1/20 0.43
ALOX15 P16050 1/20 0.43

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
SCHEMBL3087777 0.92 CYP3A4 (0.91) CYP3A4SMN1; SMN2TSHRTP53LMNA
SCHEMBL232779 0.90 TP53 (0.64) CYP3A4SMN1; SMN2TSHRTP53TDP1
Methane SCHEMBL7896214 0.88 TP53 (0.62) CYP3A4SMN1; SMN2TSHRTP53TDP1
SCHEMBL28172063 0.88 TP53 (0.62) CYP3A4SMN1; SMN2TSHRTP53TDP1
SCHEMBL28117879 0.88 TP53 (0.62) CYP3A4SMN1; SMN2TSHRTP53TDP1
SCHEMBL9133420 0.88 TP53 (0.62) CYP3A4SMN1; SMN2TSHRTP53TDP1
Hydrochloric Acid SCHEMBL2299193 0.88 TP53 (0.62) CYP3A4SMN1; SMN2TSHRTP53TDP1
SCHEMBL8060267 0.88 TP53 (0.62) CYP3A4SMN1; SMN2TP53TDP1LMNA
Nitromide SCHEMBL193674 0.88 CYP3A4 (1.00) CYP3A4SMN1; SMN2TSHRTP53LMNA
Hydrochloric Acid SCHEMBL3088495 0.88 TP53 (0.62) CYP3A4SMN1; SMN2TSHRTP53TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8680334-B2 Process for the preparation of iosimenol MALLINCKRODT LLC (US) 2014-03-25 US disclosed
US-20130261338-A1 Process for the Preparation of Iosimenol MALLINCKRODT LLC (US) 2013-10-03 US disclosed
US-8445725-B2 Process for the preparation of iosimenol MALLINCKRODT LLC (US) 2013-05-21 US disclosed
EP-2240432-B1 PROCESS FOR THE PREPARATION OF IOSIMENOL MALLINCKRODT LLC (US) 2012-07-04 EP disclosed
US-20100280270-A1 Process for the Prepartion of Iosimenol MNK 2011 LLC (F/K/A MALLINCKRODT INC.) 2010-11-04 US disclosed
EP-2240432-A1 PROCESS FOR THE PREPARATION OF IOSIMENOL Mallinckrodt Inc. (US) 2010-10-20 EP disclosed
WO-2009091758-A1 PROCESS FOR THE PREPARATION OF IOSIMENOL MALLINCKRODT INC. (US) 2009-07-23 WO disclosed
EP-1186305-A1 New brominated compounds as contrast media for X-ray mammography Schering Aktiengesellschaft (DE) 2002-03-13 EP disclosed
US-4138589-A CHEMICAL INTERMEDIATES FOR COMPOUNDS USED AS X-RAY CONTRAST AGENTS MALLINCKRODT, INC. (US) 1979-02-06 US disclosed
US-4069250-A X-RAY CONTRAST AGENTS MALLINCKRODT, INC. (US) 1978-01-17 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 (2 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-20100280270-A1 Process for the Prepartion of Iosimenol DHCR24, DRD4, NONO CYP3A4 445/4885SMN1; SMN2 2056/4885TSHR 1558/4885
US-20130261338-A1 Process for the Preparation of Iosimenol ITPR3, ITPR2, DHCR24 CYP3A4 483/4885SMN1; SMN2 2074/4885TSHR 1304/4885

“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.