SCHEMBL2880922

SCHEMBL2880922

CC(C=O)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.53
LMNA P02545 2/20 0.53
MEN1 O00255 2/20 0.51
HPGD P15428 2/20 0.51
KMT2A Q03164 2/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
ACHE P22303 1/20 0.50
MAPT P10636 2/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
ACP3 P15309 1/20 0.49
ALDH1A1 P00352 5/20 0.46
TDP1 Q9NUW8 2/20 0.46
ALOX15 P16050 1/20 0.46
NFE2L2 Q16236 2/20 0.45
HTT P42858 1/20 0.45
HSP90AA1 P07900 1/20 0.44
KDM4E B2RXH2 1/20 0.44
GAA P10253 1/20 0.44
FBP1 P09467 1/20 0.44
VCP P55072 1/20 0.44

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
SCHEMBL254876 0.82 TSHR (0.61) TSHRLMNAMEN1HPGDKMT2A
SCHEMBL9026172 0.80 TSHR (0.59) TSHRLMNAMEN1HPGDKMT2A
SCHEMBL1701431 0.79 TSHR (0.53) TSHRLMNAMEN1HPGDKMT2A
SCHEMBL11797282 0.79 TSHR (0.53) TSHRLMNAMEN1HPGDKMT2A
SCHEMBL2015079 0.79 TSHR (0.53) TSHRLMNAMEN1HPGDKMT2A
SCHEMBL21628044 0.79 HDAC4 (0.38) LMNAMEN1HPGDKMT2AMAPT
SCHEMBL21200199 0.79 KMT2A (0.55) TSHRLMNAMEN1HPGDKMT2A
SCHEMBL8210177 0.79 TSHR (0.48) TSHRLMNAMEN1HPGDKMT2A
SCHEMBL21200200 0.79 KMT2A (0.55) TSHRLMNAMEN1HPGDKMT2A
SCHEMBL3729581 0.79 TSHR (0.57) TSHRLMNAMEN1HPGDKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101585773-B Method for preparing N, N- dipropyl-2-(2-methyl-3-nitro)- ethylammonium chloride JIANGSU KAIYUAN PHARMACEUTICAL CHEMICAL INDUSTRY CO LTD 2013-07-10 CN disclosed
CN-103068806-A 1,4,5,6-tetrahydro-pyrimidin-2-ylamine compounds SIENA BIOTECH SPA 2013-04-24 CN disclosed
CN-102918036-A 5-amino-3, 6-dihydro-1H-pyrazin-2-one derivatives useful as inhibitors of beta-secretase (BACE) JANSSEN PHARMACEUTICA NV 2013-02-06 CN disclosed
CN-102421760-A Dihydropyrimidinones useful as BACE2 inhibitors HOFFMANN LA ROCHE 2012-04-18 CN disclosed
US-7834049-B2 Sulfonamide compound for treating arteriosclerosis, psoriasis, colon cancer, retinal angiogenesis, diabetic retinopathy or inflammatory diseases EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-11-16 US disclosed
US-20100267754-A1 INTEGRIN EXPRESSION INHIBITOR WAKABAYASHI TOSHIAKI 2010-10-21 US disclosed
US-20100204273-A1 Quinoline and Quinazoline Derivatives Having Affinity for 5HT1-Type Receptors GLAXO GROUP LIMITED 2010-08-12 US disclosed
US-7732600-B2 Quinoline and quinazoline derivatives having affinity for 5HT1-type receptors GLAXO GROUP LIMITED (GB) 2010-06-08 US disclosed
EP-2145622-A1 Quinoline and quinazoline derivatives having affinity for 5HT1-type receptors Glaxo Group Limited (GB) 2010-01-20 EP disclosed
US-20090312546-A1 QUINOLINE AND QUINAZOLINE DERIVATIVES HAVING AFFINITY FOR 5HT1-TYPE RECEPTORS GLAXO GROUP LIMITED 2009-12-17 US disclosed
WO-2005014552-A1 QUINOLINE AND QUINAZOLINE DERIVATIVES HAVING AFFINITY FOR 5HT1-TYPE RECEPTORS GLAXO GROUP LIMITED (GB) 2005-02-17 WO disclosed
US-6787534-B2 SUBSTITUTED QUINOLINE AND ISOQUINOLINE ANTIANGIOGENIC AGENTS; SULFONYLUREAS EISAI CO., LTD. (JP) 2004-09-07 US disclosed
US-20040018192-A1 Integrin expression inhibitors EISAI CO., LTD. (JP) 2004-01-29 US disclosed
US-20030144507-A1 Sulfonamide-containing heterocyclic compounds EISAI R&D MANAGEMENT CO., LTD. (JP) 2003-07-31 US disclosed
CN-1414952-A Heterocyclic compounds having sulfonic acid EISAI CO LTD (JP) 2003-04-30 CN disclosed
EP-1258252-A1 INTEGRIN EXPRESSION INHIBITORS Eisai Co., Ltd. (JP) 2002-11-20 EP disclosed
EP-1243583-A1 HETEROCYCLIC COMPOUNDS HAVING SULFONAMIDE GROUPS Eisai Co., Ltd. (JP) 2002-09-25 EP disclosed
CN-1331679-A 3-azabicyclo [3.1.0] hexane derivatives as opiate receptors ligands PFIZER LTD (US) 2002-01-16 CN disclosed
US-4364952-A Certain 1,4-dihydro-2,6-dimethyl-3,5-pyridine-dicarboxylates, composition containing same and method of use BAYER AKTIENGESELLSCHAFT (DE) 1982-12-21 US disclosed
EP-0042093-A2 4-Aralkyl-1,4-dihydropyridines, processes for praparing them, their use as medicines and preparation thereof BAYER AG (DE) 1981-12-23 EP 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-20100204273-A1 Quinoline and Quinazoline Derivatives Having Affinity for 5HT1-Type Receptors OPRK1, OPRL1, OPRD1 TSHR 106/4885LMNA 2269/4885MEN1 3652/4885
US-20090312546-A1 QUINOLINE AND QUINAZOLINE DERIVATIVES HAVING AFFINITY FOR 5HT1-TYPE RECEPTORS HTR1A, HTR1D, HTR1F TSHR 234/4885LMNA 1099/4885MEN1 528/4885
US-20100267754-A1 INTEGRIN EXPRESSION INHIBITOR ITGB5, ITGB1, ITGB2 TSHR 611/4885LMNA 3673/4885MEN1 2665/4885
US-20040018192-A1 Integrin expression inhibitors ITGB1, ITGB4, ITGB5 TSHR 1312/4885LMNA 3427/4885MEN1 3218/4885
US-20030144507-A1 Sulfonamide-containing heterocyclic compounds SLC5A2, SLC5A1, CBR3 TSHR 1543/4885LMNA 3807/4885MEN1 3262/4885

“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.