SCHEMBL9999712

SCHEMBL9999712

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

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.53
CES1 P23141 2/20 0.46
CES2 O00748 1/20 0.46
TSHR P16473 3/20 0.45
GSK3B P49841 1/20 0.44
TP53 P04637 1/20 0.44
ATM Q13315 1/20 0.44
ALDH1A1 P00352 2/20 0.43
CYP19A1 P11511 1/20 0.43
NPC1 O15118 1/20 0.42
ALOX5 P09917 2/20 0.42
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41

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
SCHEMBL11067722 0.96 CYP3A4 (0.59) CYP3A4SMN1; SMN2CES1CES2TSHR
SCHEMBL6771209 0.89 TSHR (0.59) CYP3A4SMN1; SMN2CES1CES2TSHR
SCHEMBL12390898 0.88 CYP3A4 (0.43) CYP3A4SMN1; SMN2CES1CES2TSHR
SCHEMBL11069495 0.87 NPC1 (0.59) CYP3A4SMN1; SMN2CES1CES2TSHR
SCHEMBL6577966 0.87 CYP3A4 (0.46) CYP3A4SMN1; SMN2CES1CES2TSHR
SCHEMBL7629781 0.87 SMN1; SMN2 (0.46) CYP3A4SMN1; SMN2CES1CES2TSHR
SCHEMBL6582839 0.87 CYP3A4 (0.46) CYP3A4SMN1; SMN2CES1CES2TSHR
SCHEMBL13879003 0.87 HTT (0.58) SMN1; SMN2ALDH1A1NPC1MEN1KMT2A
SCHEMBL11062715 0.84 NPC1 (0.46) CYP3A4SMN1; SMN2TSHRALDH1A1NPC1
SCHEMBL11075551 0.83 VCAM1 (0.61) CYP3A4SMN1; SMN2CES1CES2GSK3B

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 53 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10011560-B2 Alternative process for the purification of an intermediate in the synthesis of non-ionic X-ray contrast agents GE HEALTHCARE AS (NO) 2018-07-03 US disclosed
US-9834504-B2 Alternative process for the purification of an intermediate in the synthesis of non-ionic X-ray contrast agents GE HEALTHCARE AS (NO) 2017-12-05 US disclosed
US-20170253556-A1 ALTERNATIVE PROCESS FOR THE PURIFICATION OF AN INTERMEDIATE IN THE SYNTHESIS OF NON-IONIC X-RAY CONTRAST AGENTS GE HEALTHCARE AS (NO) 2017-09-07 US disclosed
US-9695113-B2 Alternative process for the purification of an intermediate in the synthesis of non-ionic X-ray contrast agents GE HEALTHCARE AS (NO) 2017-07-04 US disclosed
US-9688614-B2 Alternative acetylation process in the synthesis of non-ionic X-ray contrast agents GE HEALTHCARE AS (NO) 2017-06-27 US disclosed
US-20160304438-A1 ALTERNATIVE ACETYLATION PROCESS IN THE SYNTHESIS OF NON-IONIC X-RAY CONTRAST AGENTS GE HEALTHCARE AS (NO) 2016-10-20 US disclosed
US-20160297749-A1 ALTERNATIVE PROCESS FOR THE PURIFICATION OF AN INTERMEDIATE IN THE SYNTHESIS OF NON-IONIC X-RAY CONTRAST AGENTS GE HEALTHCARE AS (NO) 2016-10-13 US disclosed
US-8969619-B2 Synthesis of iodixanol in propyleneglycol GE HEALTHCARE AS (NO) 2015-03-03 US disclosed
US-8962886-B2 Synthesis of iodixanol in methanol GE HEALTHCARE AS (NO) 2015-02-24 US disclosed
US-8962887-B2 Synthesis of iodixanol in 1-methoxy-2-propanol and water or methanol GE HEALTHCARE AS (NO) 2015-02-24 US disclosed
US-7754920-B1 Solvent reduction in crystallisation of intermediate for non-ionic X-ray contrast agents GE HEALTHCARE AS (NO) 2010-07-13 US disclosed
US-7754918-B1 Crystallization of iodixanol in isopropanol and methanol GE HEALTHCARE AS (NO) 2010-07-13 US disclosed
US-7696381-B1 Alternative dimerisation reagents for synthesis of iodixanol GE HEALTHCARE AS (NO) 2010-04-13 US disclosed
US-20100069669-A1 Preparation of Iodixanol GE HEALTHCARE AS (NO) 2010-03-18 US disclosed
US-20090253935-A1 PREPARATION OF IODIXANOL GE HEALTHCARE AS (NO) 2009-10-08 US disclosed
US-20090112022-A1 PREPARATION OF IODIXANOL HOMESTAD OLE MAGNE 2009-04-30 US disclosed
US-20080300423-A1 Purification Process of Iodixanol GE HEALTHCARE AS (NO) 2008-12-04 US disclosed
US-20080287711-A1 Purification of Iodixanol GE HEALTHCARE AS (NO) 2008-11-20 US disclosed
US-20080161606-A1 Preparation of iodixanol HOMESTAD OLE MAGNE 2008-07-03 US disclosed
US-20070203362-A1 PREPARATION OF IODIXANOL HOMESTAD OLE M 2007-08-30 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 (11 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-20100069669-A1 Preparation of Iodixanol NISCH, DDAH1, PPIP5K2 CYP3A4 490/4885SMN1; SMN2 4707/4885CES1 890/4885
US-20160304438-A1 ALTERNATIVE ACETYLATION PROCESS IN THE SYNTHESIS OF NON-IONIC X-RAY CONTRAST AGENTS NAA15, NAT1, KAT2A CYP3A4 2376/4885SMN1; SMN2 4604/4885CES1 1102/4885
US-20160297749-A1 ALTERNATIVE PROCESS FOR THE PURIFICATION OF AN INTERMEDIATE IN THE SYNTHESIS OF NON-IONIC X-RAY CONTRAST AGENTS NISCH, PPIP5K2, IPO4 CYP3A4 1683/4885SMN1; SMN2 4383/4885CES1 1997/4885
US-20090112022-A1 PREPARATION OF IODIXANOL NISCH, HDHD5, INSR CYP3A4 488/4885SMN1; SMN2 4560/4885CES1 1448/4885
US-10011560-B2 Alternative process for the purification of an intermediate in the synthesis of non-ionic X-ray contrast agents NISCH, PPIP5K2, IPO4 CYP3A4 1683/4885SMN1; SMN2 4383/4885CES1 1997/4885
US-20080161606-A1 Preparation of iodixanol NISCH, HDHD5, INSR CYP3A4 488/4885SMN1; SMN2 4560/4885CES1 1448/4885
US-20070203362-A1 PREPARATION OF IODIXANOL NISCH, HDHD5, INSR CYP3A4 488/4885SMN1; SMN2 4560/4885CES1 1448/4885
US-20080287711-A1 Purification of Iodixanol NISCH, ADH1A, HDHD5 CYP3A4 709/4885SMN1; SMN2 4722/4885CES1 1013/4885
US-20080300423-A1 Purification Process of Iodixanol NISCH, HDHD5, ADRA2A CYP3A4 554/4885SMN1; SMN2 4657/4885CES1 1356/4885
US-20090253935-A1 PREPARATION OF IODIXANOL NISCH, CYP8B1, ADRA2A CYP3A4 326/4885SMN1; SMN2 4407/4885CES1 1208/4885
US-20170253556-A1 ALTERNATIVE PROCESS FOR THE PURIFICATION OF AN INTERMEDIATE IN THE SYNTHESIS OF NON-IONIC X-RAY CONTRAST AGENTS NISCH, PPIP5K2, IPO4 CYP3A4 1683/4885SMN1; SMN2 4383/4885CES1 1997/4885

“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.