SCHEMBL2186485

SCHEMBL2186485

N=C(NO)NCc1ccc(C(F)(F)F)cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTOR P42345 2/20 0.48
HDAC1 Q13547 6/20 0.47
HDAC3 O15379 2/20 0.47
HDAC2 Q92769 2/20 0.47
HDAC6 Q9UBN7 2/20 0.47
HDAC8 Q9BY41 2/20 0.47
LSS P48449 1/20 0.47
HDAC10 Q969S8 1/20 0.47
HDAC11 Q96DB2 1/20 0.47
ALDH1A1 P00352 2/20 0.46
IDO1 P14902 2/20 0.46
MEN1 O00255 1/20 0.45
GAA P10253 1/20 0.45
MAPT P10636 1/20 0.45
KMT2A Q03164 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
MAPK14 Q16539 1/20 0.44
NAMPT P43490 1/20 0.44
KDM1A O60341 2/20 0.44
EPHX2 P34913 1/20 0.42

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
SCHEMBL17777671 0.81 IDO1 (0.50) MTORHDAC1HDAC3HDAC2HDAC6
Hydrochloric Acid SCHEMBL4487488 0.80 IDO1 (0.51) MTORHDAC1HDAC3HDAC2HDAC6
SCHEMBL4020664 0.80 IDO1 (0.56) MTORHDAC1HDAC3HDAC2HDAC6
SCHEMBL5347157 0.80 HDAC3 (0.55) MTORHDAC1HDAC3HDAC2HDAC6
Hydrochloric Acid SCHEMBL30996799 0.79 IDO1 (0.57) MTORHDAC1HDAC3HDAC2HDAC6
SCHEMBL11814466 0.77 ALDH1A1 (0.49) MTORHDAC1HDAC3HDAC2HDAC6
SCHEMBL18025774 0.77 IDO1 (0.50) MTORHDAC1HDAC3HDAC2HDAC6
SCHEMBL24575984 0.76 MTOR (0.69) MTORHDAC1HDAC3HDAC2HDAC6
SCHEMBL19393727 0.76 IDO1 (0.41) MTORHDAC1HDAC3HDAC2HDAC6
SCHEMBL563548 0.76 LMNA (0.50) ALDH1A1MEN1GAAMAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9085508-B2 Nitric oxide releasing amino acid ester compound, composition and method of use ORAL DELIVERY TECHNOLOGY LTD. (US) 2015-07-21 US disclosed
US-20140057873-A1 NITRIC OXIDE RELEASING AMINO ACID ESTER COMPOUND, COMPOSITION AND METHOD OF USE FARBER MICHAEL (US) 2014-02-27 US disclosed
US-20110195935-A1 NITRIC OXIDE RELEASING AMINO ACID ESTER COMPOUND, COMPOSITION AND METHOD OF USE BENOIT & COTE (CA) 2011-08-11 US disclosed
EP-2342175-A1 NITRIC OXIDE RELEASING AMINO ACID ESTER COMPOUND, COMPOSITION AND METHOD OF USE Nitrogenix Inc. (VG) 2011-07-13 EP disclosed
US-7838023-B2 Furoxan compounds, compositions and methods of use NITROMED, INC. (US) 2010-11-23 US disclosed
US-20090306027-A1 GENETIC RISK ASSESSMENT IN HEART FAILURE: IMPACT OF THE GENETIC VARIATION OF G-PROTEIN BETA 3 SUBUNIT POLYMORPHISM NITOMED, INC. (US) 2009-12-10 US disclosed
US-20090053328-A1 Nitric Oxide Enhancing Glutamic Acid Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2009-02-26 US disclosed
US-20090018091-A1 Nitric Oxide Enhancing Antimicrobial Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2009-01-15 US disclosed
US-20090012057-A1 Cardiovascular Compounds Comprising Nitric Oxide Enhancing Groups, Compositions and Methods of Use NITROMED, INC. (US) 2009-01-08 US disclosed
US-20080306041-A1 Cardiovascular Compounds Comprising Heterocyclic Nitric Oxide Donor Groups, Compositions and Methods of Use NICOX S.A. (FR) 2008-12-11 US disclosed
US-20080268014-A1 Furoxan Compounds, Compositions and Methods of Use NITROMED, INC. (US) 2008-10-30 US disclosed
US-7396829-B2 such as 2H-1,2,4-benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-[5-(nitrooxy)pentyl]-, 1,1-dioxide; contains at least one nitric oxide enhancing group; excessive water or electrolyte retention conditions; cardiovascular diseases, and diseases resulting from oxidative or endothelial dysfunctions NITROMED, INC. (US) 2008-07-08 US disclosed
US-20070238740-A1 Nitrosated And Nitrosylated Cardiovascular Compounds, Compositions And Methods Of Use NITROMED, INC. (US) 2007-10-11 US disclosed
US-20070037821-A1 Nitrosated glutamic acid compounds, compositions and methods of use NITROMED, INC. (US) 2007-02-15 US disclosed
US-20070032533-A1 Nitric oxide enhancing angiotensin II antagonist compounds, compositions and methods of use NITROMED, INC. (US) 2007-02-08 US disclosed
US-20070010571-A1 Nitrosated and nitrosylated cardiovascular compounds, compositions and methods of use NITROMED, INC. (US) 2007-01-11 US disclosed
US-20060189603-A1 such as 2H-1,2,4-benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-[5-(nitrooxy)pentyl]-, 1,1-dioxide; contains at least one nitric oxide enhancing group; excessive water or electrolyte retention conditions; cardiovascular diseases, and diseases resulting from oxidative or endothelial dysfunctions NITROMED, INC. (US) 2006-08-24 US disclosed
US-20060009431-A1 Nitrosated and nitrosylated compounds, compositions and methods use NITROMED, INC. (US) 2006-01-12 US disclosed
US-20050059655-A1 Nitrosated and nitrosylated diuretic compounds, compositions and methods of use NITROMED, INC. (US) 2005-03-17 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 (15 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-20070010571-A1 Nitrosated and nitrosylated cardiovascular compounds, compositions and methods of use REN, ACE, AGTR1 MTOR 2299/4885HDAC1 1868/4885HDAC3 1505/4885
US-20090012057-A1 Cardiovascular Compounds Comprising Nitric Oxide Enhancing Groups, Compositions and Methods of Use REN, EDNRB, ECE1 MTOR 1590/4885HDAC1 830/4885HDAC3 718/4885
US-20090053328-A1 Nitric Oxide Enhancing Glutamic Acid Compounds, Compositions and Methods of Use GLS, NOS1, NOS2 MTOR 1224/4885HDAC1 2358/4885HDAC3 2215/4885
US-20060009431-A1 Nitrosated and nitrosylated compounds, compositions and methods use TBXA2R, TXNRD3, NOS3 MTOR 1327/4885HDAC1 3834/4885HDAC3 1657/4885
US-20080306041-A1 Cardiovascular Compounds Comprising Heterocyclic Nitric Oxide Donor Groups, Compositions and Methods of Use REN, NOX5, NOS3 MTOR 1573/4885HDAC1 1128/4885HDAC3 979/4885
US-20110195935-A1 NITRIC OXIDE RELEASING AMINO ACID ESTER COMPOUND, COMPOSITION AND METHOD OF USE NOS2, NOS3, NOS1 MTOR 2672/4885HDAC1 4063/4885HDAC3 3955/4885
US-20090018091-A1 Nitric Oxide Enhancing Antimicrobial Compounds, Compositions and Methods of Use NOS1, NOS3, NOS2 MTOR 1574/4885HDAC1 4062/4885HDAC3 3797/4885
US-20070238740-A1 Nitrosated And Nitrosylated Cardiovascular Compounds, Compositions And Methods Of Use REN, ECE1, EDNRA MTOR 2640/4885HDAC1 973/4885HDAC3 827/4885
US-20050059655-A1 Nitrosated and nitrosylated diuretic compounds, compositions and methods of use REN, NOS1, NOS3 MTOR 3065/4885HDAC1 1926/4885HDAC3 1639/4885
US-20080268014-A1 Furoxan Compounds, Compositions and Methods of Use PTGIS, F3, PTGIR MTOR 643/4885HDAC1 966/4885HDAC3 1380/4885
US-20070032533-A1 Nitric oxide enhancing angiotensin II antagonist compounds, compositions and methods of use AGTR2, AGTR1, REN MTOR 880/4885HDAC1 1283/4885HDAC3 1482/4885
US-20140057873-A1 NITRIC OXIDE RELEASING AMINO ACID ESTER COMPOUND, COMPOSITION AND METHOD OF USE NOS2, NOS3, NOS1 MTOR 2672/4885HDAC1 4063/4885HDAC3 3955/4885
US-20060189603-A1 such as 2H-1,2,4-benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-[5-(nitrooxy)pentyl]-, 1,1-dioxide; contains at least one nitric oxide enhancing group; excessive water or electrolyte retention conditions; cardiovascular diseases, and diseases resulting from oxidative or endothelial dysfunctions NOS1, NOS3, REN MTOR 1454/4885HDAC1 1338/4885HDAC3 1722/4885
US-20070037821-A1 Nitrosated glutamic acid compounds, compositions and methods of use GLS, NOS2, NOS1 MTOR 1785/4885HDAC1 3197/4885HDAC3 2728/4885
US-20090306027-A1 GENETIC RISK ASSESSMENT IN HEART FAILURE: IMPACT OF THE GENETIC VARIATION OF G-PROTEIN BETA 3 SUBUNIT POLYMORPHISM ADRB3, GNAI3, GNB1 MTOR 3574/4885HDAC1 1558/4885HDAC3 566/4885

“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.