Isonicotinic Acid Butyl Ester

Isonicotinic Acid Butyl Ester

SCHEMBL4312059

CCCCOC(=O)c1ccncc1

nearest known ligand 0.67

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LMNA P02545 5/20 0.67
ESR1 P03372 4/20 0.67
CYP1A2 P05177 3/20 0.67
CYP2C19 P33261 3/20 0.67
TSHR P16473 3/20 0.67
CYP2D6 P10635 2/20 0.67
SMN1; SMN2 Q16637 2/20 0.67
L3MBTL1 Q9Y468 2/20 0.67
MAPK1 P28482 1/20 0.67
NR1H2 P55055 1/20 0.67
RNASEL Q05823 1/20 0.67
CYP3A4 P08684 2/20 0.65
CYP2C9 P11712 2/20 0.65
PDE4D Q08499 1/20 0.65
NPC1 O15118 3/20 0.63
NFKB1 P19838 1/20 0.61
NFKB2 Q00653 1/20 0.61
RELA Q04206 1/20 0.61
ALDH1A1 P00352 3/20 0.60
HPGD P15428 3/20 0.58

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
Isonicotinic Acid Pentyl Ester SCHEMBL1645891 0.95 LMNA (0.66) LMNAESR1CYP1A2CYP2C19TSHR
SCHEMBL29067686 0.93 LMNA (0.68) LMNAESR1CYP1A2CYP2C19TSHR
Isonicotinic Acid Octyl Ester SCHEMBL31313536 0.93 LMNA (0.68) LMNAESR1CYP1A2CYP2C19TSHR
SCHEMBL1499927 0.93 LMNA (0.68) LMNAESR1CYP1A2CYP2C19TSHR
Isonicotinic Acid Octadecyl Ester SCHEMBL3128513 0.93 LMNA (0.68) LMNAESR1CYP1A2CYP2C19TSHR
Isonicotinic Acid Hexyl Ester SCHEMBL4951158 0.93 LMNA (0.68) LMNAESR1CYP1A2CYP2C19TSHR
SCHEMBL13610196 0.93 LMNA (0.68) LMNAESR1CYP1A2CYP2C19TSHR
SCHEMBL10780701 0.93 LMNA (0.68) LMNAESR1CYP1A2CYP2C19TSHR
N-Decyl Isonicotinate SCHEMBL4957558 0.93 LMNA (0.68) LMNAESR1CYP1A2CYP2C19TSHR
N-Propyl Isonicotinate SCHEMBL4951536 0.89 LMNA (0.67) LMNAESR1CYP1A2CYP2C19TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5939568-A Accelerated catalysis of olefinic epoxidations THE SCRIPPS RESEARCH INSTITUTE (US) 1999-08-17 US claimed
WO-1998033786-A9 ACCELERATED CATALYSIS OF OLEFINIC EPOXIDATIONS 1998-12-30 WO claimed
WO-1998033786-A1 ACCELERATED CATALYSIS OF OLEFINIC EPOXIDATIONS THE SCRIPPS RESEARCH INSTITUTE (US) 1998-08-06 WO claimed
EP-0416804-B1 EXTERNAL PREPARATION CONTAINING AMUSULOSIN YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 1993-05-26 EP claimed
EP-0416804-A1 External preparation containing amusulosin YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 1991-03-13 EP claimed
US-20090137811-A1 PROCESS FOR THE PREPARATION OF DONEPEZIL AND INTERMEDIATE COMPOUNDS THEREOF AS WELL AS HYDRATES OF DONEPEZIL PLIVA HRVATSKA D.O.O 2009-05-28 US disclosed
EP-1992616-A1 Process for the preparation of donepezil and intermediate compounds thereof as well as hydrates of donepezil Pliva Hrvastka D.O.O. (HR) 2008-11-19 EP disclosed
EP-1910291-A1 PROCESS FOR THE PREPARATION OF DONEPEZIL AND INTERMEDIATE COMPOUNDS THEREOF AS WELL AS HYDRATES OF DONEPEZIL Pliva-Istrazivanje I Razvoj D.D.O. (HR) 2008-04-16 EP disclosed
WO-2007015052-A1 PROCESS FOR THE PREPARATION OF DONEPEZIL AND INTERMEDIATE COMPOUNDS THEREOF AS WELL AS HYDRATES OF DONEPEZIL PLIVA ISTRAZIVANJE I RAZVOJ D.O.O. (HR) 2007-02-08 WO disclosed
US-5939568-A Accelerated catalysis of olefinic epoxidations THE SCRIPPS RESEARCH INSTITUTE (US) 1999-08-17 US disclosed
WO-1998033786-A9 ACCELERATED CATALYSIS OF OLEFINIC EPOXIDATIONS 1998-12-30 WO disclosed
WO-1998033786-A1 ACCELERATED CATALYSIS OF OLEFINIC EPOXIDATIONS THE SCRIPPS RESEARCH INSTITUTE (US) 1998-08-06 WO disclosed
US-4847260-A NICOTINIC AND ISONITINIC ESTER ANTIARRHYTHMIA AGENTS FOR SKINS NITTO DENKO CORPORATION (JP) 1989-07-11 US disclosed
EP-0267794-A2 Process for preparing polyolefins Nippon Petrochemicals Co., Ltd. (JP) 1988-05-18 EP disclosed
US-4631339-A 1,3,5-triazepinones ELI LILLY AND COMPANY (US) 1986-12-23 US disclosed
US-4525555-A TITANIUM COMPOUND SUPPORTED ON SOLID REACTION PRODUCT OF MAGNESIUM HALIDE, SILOXANES, ORGANIC COMPOUNDS NIPPON OIL COMPANY, LIMITED (JP) 1985-06-25 US disclosed
US-4514564-A 7β-(2'-(1\",3\",5\"-Triazepin-4\"-one)-2'-(oxime ether)-acetamido)-3-substituted cephalosporins ELI LILLY AND COMPANY (US) 1985-04-30 US disclosed
US-4436912-A 7-[2-(2-Aminooxazol-4-yl)-2-(oximino)acetamido cephalosporin antibiotics and intermediates therefor ELI LILLY AND COMPANY (US) 1984-03-13 US disclosed
US-4430499-A 7-[2-(2-Aminooxazol-4-yl)-2-(oximino)acetamido]cephalosporin antibiotics ELI LILLY AND COMPANY (US) 1984-02-07 US disclosed
US-4128651-A Bis-quaternary pyridinium-2-aldoxime salts and a process for their preparation MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1978-12-05 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 (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-20090137811-A1 PROCESS FOR THE PREPARATION OF DONEPEZIL AND INTERMEDIATE COMPOUNDS THEREOF AS WELL AS HYDRATES OF DONEPEZIL ACHE, BCHE, WIZ LMNA 2715/4885ESR1 4604/4885CYP1A2 259/4885

“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.