SCHEMBL446475

SCHEMBL446475

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

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 5/20 0.55
ALDH1A1 P00352 7/20 0.53
SMN1; SMN2 Q16637 3/20 0.53
MAPK1 P28482 3/20 0.53
GPR35 Q9HC97 2/20 0.53
TSHR P16473 2/20 0.53
HIF1A Q16665 2/20 0.53
TP53 P04637 1/20 0.53
HPGD P15428 1/20 0.53
KMT2A Q03164 3/20 0.52
HTT P42858 2/20 0.52
MEN1 O00255 2/20 0.52
L3MBTL1 Q9Y468 2/20 0.52
TXNRD1 Q16881 1/20 0.52
TXNRD3 Q86VQ6 1/20 0.52
TXNRD2 Q9NNW7 1/20 0.52
GALR3 O60755 1/20 0.52
POLB P06746 1/20 0.49
MAPT P10636 2/20 0.49
CYP1A2 P05177 2/20 0.46

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
SCHEMBL17704246 0.85 TDP1 (0.52) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL3656487 0.85 TDP1 (0.52) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL11654599 0.84 SMN1; SMN2 (0.60) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL9505333 0.84 TDP1 (0.50) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL18925062 0.82 TDP1 (0.49) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL11833322 0.81 TDP1 (0.50) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL8147133 0.81 ALDH1A1 (0.58) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL13945797 0.81 ALDH1A1 (0.50) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL4747577 0.81 TDP1 (0.55) TDP1ALDH1A1SMN1; SMN2MAPK1GPR35
SCHEMBL12737451 0.81 TSHR (0.62) TDP1ALDH1A1SMN1; SMN2GPR35TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-112574001-A Preparation method of m-tert-butylphenol 南通书创药业科技有限公司 2021-03-30 CN claimed
CN-1679521-A Use of substituting nitrobenzene derivative in products preparation MEN TEWA (CN) 2005-10-12 CN claimed
CN-1193746-C Substituted nitrobenzene derivatives as pharmaceutical and other beneficial uses NEN TEWA (CN) 2005-03-23 CN claimed
CN-1294911-A Substituted nitrobenzene derivatives as pharmaceutical and other beneficial uses MEN TEWA (CN) 2001-05-16 CN claimed
US-11040028-B2 Penicinotam derivative, preparation method and use thereof OCEAN UNIVERSITY OF CHINA (CN) 2021-06-22 US disclosed
US-10993938-B2 Lactam compound, preparation method and use thereof OCEAN UNIVERSITY OF CHINA (CN) 2021-05-04 US disclosed
CN-112574001-A Preparation method of m-tert-butylphenol 南通书创药业科技有限公司 2021-03-30 CN disclosed
CN-112574001-A Preparation method of m-tert-butylphenol 南通书创药业科技有限公司 2021-03-30 CN disclosed
US-20210008045-A1 PANICINOTAM DERIVATIVE, PREPARATION METHOD AND USE THEREOF OCEAN UNIVERSITY OF CHINA (CN) 2021-01-14 US disclosed
US-20200030312-A1 Lactam Compound, Preparation Method and Use thereof OCEAN UNIVERSITY OF CHINA (CN) 2020-01-30 US disclosed
US-20180224577-A1 SECOND-ORDER NONLINEAR OPTICAL COMPOUND AND NONLINEAR OPTICAL ELEMENT COMPRISING THE SAME NATIONAL INSTITUTE OF INFORMATION AND COMMUNICATIONS TECHNOLOGY (JP) 2018-08-09 US disclosed
US-9977150-B2 Second-order nonlinear optical compound and nonlinear optical element comprising the same NATIONAL INSTITUTE OF INFORMATION AND COMMUNICATIONS TECHNOLOGY (JP) 2018-05-22 US disclosed
CN-1294911-A Substituted nitrobenzene derivatives as pharmaceutical and other beneficial uses MEN TEWA (CN) 2001-05-16 CN disclosed
US-5547966-A Aryl urea and related compounds BRISTOL-MYERS SQUIBB COMPANY (US) 1996-08-20 US disclosed
EP-0656350-A1 Biaryl urea and related compounds BRISTOL-MYERS SQUIBB COMPANY (US) 1995-06-07 EP disclosed
US-4992527-A Heat resistance, protective coatings, electronics AMOCO CORPORATION (US) 1991-02-12 US disclosed
US-4973659-A HEAR RESISTANT FILMS, FIBERS, COMPOSITES AMOCO CORPORATION (US) 1990-11-27 US disclosed
US-4973660-A Polyamide of diamino-t-butyltoluene AMOCO CORPORATION (US) 1990-11-27 US disclosed
US-4968780-A SOLUBLE IN N-METHYLPYRROLIDONE, HIGH GLASS TRANSITION TEMPERATURE, HEAT RESISTANT FILMS, FIBERS AND COMPOSITES AMOCO CORPORATION (US) 1990-11-06 US disclosed
US-4963648-A SOLVENT-SOLUBLILITY; HEAT RESISTANCE; FILMS, FIBERS, COMPOSITES; ELECTRICAL APPARATUS; AROMATIC POLYAMIDES AMOCO CORPORATION (US) 1990-10-16 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 (5 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-20200030312-A1 Lactam Compound, Preparation Method and Use thereof FURIN, PEPD, PIN1 TDP1 3073/4885ALDH1A1 4014/4885SMN1; SMN2 1122/4885
US-10993938-B2 Lactam compound, preparation method and use thereof FURIN, PEPD, PIN1 TDP1 3073/4885ALDH1A1 4014/4885SMN1; SMN2 1122/4885
US-20180224577-A1 SECOND-ORDER NONLINEAR OPTICAL COMPOUND AND NONLINEAR OPTICAL ELEMENT COMPRISING THE SAME OGFOD1, OCIAD2, OCIAD1 TDP1 3636/4885ALDH1A1 1660/4885SMN1; SMN2 1968/4885
US-11040028-B2 Penicinotam derivative, preparation method and use thereof TPMT, MAPT, TLR4 TDP1 1592/4885ALDH1A1 1738/4885SMN1; SMN2 2503/4885
US-20210008045-A1 PANICINOTAM DERIVATIVE, PREPARATION METHOD AND USE THEREOF TPMT, PBRM1, PGM2 TDP1 1723/4885ALDH1A1 1622/4885SMN1; SMN2 4172/4885

“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.