SCHEMBL7589332

SCHEMBL7589332

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

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.64
CYP19A1 P11511 1/20 0.50
SMN1; SMN2 Q16637 2/20 0.45
CYP3A4 P08684 1/20 0.45
LMNA P02545 3/20 0.43
MEN1 O00255 3/20 0.42
HTT P42858 3/20 0.42
KMT2A Q03164 3/20 0.42
VCAM1 P19320 1/20 0.42
ALDH1A1 P00352 3/20 0.41
POLB P06746 1/20 0.39
KDM4E B2RXH2 1/20 0.39
TTR P02766 1/20 0.39
CYP1A2 P05177 1/20 0.39
MAPT P10636 1/20 0.39
CYP2C9 P11712 1/20 0.39
HPGD P15428 1/20 0.39
ALOX15 P16050 1/20 0.39
ALOX12 P18054 1/20 0.39
MAPK1 P28482 1/20 0.39

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
SCHEMBL14151906 0.87 TSHR (0.55) TSHRCYP19A1SMN1; SMN2CYP3A4LMNA
SCHEMBL8418034 0.86 TSHR (0.50) TSHRCYP19A1SMN1; SMN2CYP3A4LMNA
SCHEMBL15542568 0.82 TSHR (0.50) TSHRCYP3A4LMNAMEN1KMT2A
SCHEMBL716259 0.82 CYP19A1 (0.54) TSHRCYP19A1SMN1; SMN2CYP3A4LMNA
SCHEMBL78754 0.80 TSHR (0.62) TSHRSMN1; SMN2LMNAALDH1A1CYP1A2
SCHEMBL30409299 0.80 TSHR (0.62) TSHRSMN1; SMN2LMNAALDH1A1CYP1A2
SCHEMBL8609978 0.80 CYP4F2 (0.55) TSHRSMN1; SMN2MEN1HTTKMT2A
SCHEMBL250473 0.78 TSHR (1.00) TSHRMEN1KMT2AALDH1A1POLB
SCHEMBL9886148 0.78 CYP19A1 (0.50) TSHRCYP19A1SMN1; SMN2CYP3A4LMNA
SCHEMBL11769984 0.78 FFAR1 (0.52) CYP19A1SMN1; SMN2CYP3A4LMNAMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-117089070-B Liquid crystal aligning agent and application thereof 波米科技有限公司 2024-04-16 CN disclosed
CN-116789590-B Diamine compound containing piperidine group, and preparation method and application thereof 波米科技有限公司 2024-02-02 CN disclosed
CN-117089070-A Liquid crystal aligning agent and application thereof 波米科技有限公司 2023-11-21 CN disclosed
CN-116789590-A Diamine compound containing piperidine group, and preparation method and application thereof 波米科技有限公司 2023-09-22 CN disclosed
US-20180008604-A1 COVALENT INHIBITORS OF CDK-7 NEWAVE PHARMACEUTICAL LLC 2018-01-11 US disclosed
CN-104673275-A An activated luminescence material and a method for preparing the same UNIV HONG KONG SCIENCE & TECHN 2015-06-03 CN disclosed
US-6448442-B1 X-RAY CONTRAST AGENTS; LOW VISCOSITY IODINATED ARYL COMPOUNDS AMERSHAM HEALTH AS (NO) 2002-09-10 US disclosed
US-6310243-B1 BENZENE COMPOUNDS IN WHICH 3 NON-ADJACENT RING ATOMS ARE SUBSTITUTED WITH IODINE, 2 OF THE REMAINING RING ATOMS ARE AMIDE SUBSTITUTED WITH HYDROXY AND THE OTHER REMAINING RING ATOM IS A NON-AMIDE, HYDROXY-SUBSTITUTED NONIONIC MOIETY NYCOMED IMAGING AS (NO) 2001-10-30 US disclosed
CN-1069633-C Iodo-substituted X-ray contrast agents NYCOMED IMAGING AS (NO) 2001-08-15 CN disclosed
US-5993780-A A POLYIODOARYLALKYL ALCOHOL OR DERIVATIVE NYCOMED IMAGING AS (NO) 1999-11-30 US disclosed
US-5882628-A Contrast media NYCOMED IMAGING AS (NO) 1999-03-16 US disclosed
CN-1166826-A Iodo-substituted X-ray contrast agents NYCOMED IMAGING AS (NO) 1997-12-03 CN disclosed
EP-0782564-A1 IODINATED X-RAY CONTRAST MEDIA NYCOMED IMAGING AS (NO) 1997-07-09 EP disclosed
WO-1996009282-A1 IODINATED X-RAY CONTRAST MEDIA NYCOMED IMAGING A/S (NO) 1996-03-28 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-20180008604-A1 COVALENT INHIBITORS OF CDK-7 CDK7, CDKL1, CDK1 TSHR 2097/4885CYP19A1 589/4885SMN1; SMN2 3001/4885

“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.