SCHEMBL4869581

SCHEMBL4869581

O=C(NCCCl)c1cccnc1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
THRB P10828 1/20 0.68
MEN1 O00255 4/20 0.66
KMT2A Q03164 4/20 0.66
RAB9A P51151 4/20 0.66
SMN1; SMN2 Q16637 4/20 0.66
NPC1 O15118 3/20 0.66
MAPT P10636 1/20 0.65
EPHX2 P34913 4/20 0.62
CYP2C9 P11712 2/20 0.62
CYP2C19 P33261 2/20 0.62
CYP1A2 P05177 1/20 0.62
CYP3A4 P08684 1/20 0.62
ALDH1A1 P00352 1/20 0.61
GAA P10253 1/20 0.60
TSHR P16473 1/20 0.60
ALOX15 P16050 1/20 0.59
HSD17B10 Q99714 1/20 0.59
HDAC1 Q13547 1/20 0.59
HDAC6 Q9UBN7 1/20 0.59
USP2 O75604 1/20 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
Hydrochloric Acid SCHEMBL11718503 0.98 THRB (0.66) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL25328235 0.90 THRB (0.77) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL9786935 0.86 THRB (0.72) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL9809561 0.86 RAB9A (0.76) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL17822214 0.86 EPHX2 (0.75) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL12966506 0.85 THRB (0.66) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL5483064 0.85 EPHX2 (0.73) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL1388180 0.85 THRB (0.70) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL30664046 0.85 THRB (0.75) THRBMEN1KMT2ARAB9ASMN1; SMN2
SCHEMBL62572 0.85 THRB (0.75) THRBMEN1KMT2ARAB9ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2658839-B1 PROCESS FOR THE MANUFACTURE OF NICORANDIL PROCOS SPA (IT) 2014-10-22 EP disclosed
US-20080161395-A1 Derivatives of Aminobutanoic Acid Inhibiting Cpt SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2008-07-03 US disclosed
EP-1853556-A1 DERIVATIVES OF AMINOBUTANOIC ACID INHIBITING CPT SIGMA-TAU Industrie Farmaceutiche Riunite S.p.A. (IT) 2007-11-14 EP disclosed
WO-2006092204-A1 DERIVATIVES OF AMINOBUTANOIC ACID INHIBITING CPT SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2006-09-08 WO disclosed
US-5137896-A Useful in treatment of gastrointestinal and psychic disorder; analgesic, antiemetic and antiulcer agent JANSSEN PHARMACEUTICA N.V. (BE) 1992-08-11 US disclosed
US-5057525-A Stimulators of gastrointestinal motility JANSSEN PHARMACEUTICA N.V. (BE) 1991-10-15 US disclosed
US-4962115-A Stimulate motility of gastrointestinal system JANSSEN PHARMACEUTICA N.V. (BE) 1990-10-09 US disclosed
US-4654433-A Process for the preparation of esters of amino acids MERCK & CO., INC. (US) 1987-03-31 US disclosed
EP-0076530-B1 NOVEL N-(3-HYDROXY-4-PIPERIDINYL)BENZAMIDE DERIVATIVES JANSSEN PHARMACEUTICA N.V. (BE) 1985-12-11 EP disclosed
EP-0076530-A2 Novel N-(3-hydroxy-4-piperidinyl)benzamide derivatives JANSSEN PHARMACEUTICA N.V. (BE) 1983-04-13 EP disclosed
US-4198413-A HYPOTENSIVE AGENTS MERCK & CO., INC. (US) 1980-04-15 US disclosed
US-4143146-A HYPOTENSIVE AGENTS MERCK & CO., INC. (US) 1979-03-06 US disclosed
US-4058530-A PHENYLALANINE, ANTIHYPERTENSIVE MERCK & CO., INC. (US) 1977-11-15 US disclosed
US-4051169-A HYPOTENSIVE AGENTS MERCK & CO., INC. (US) 1977-09-27 US disclosed
US-4038411-A ANTIHYPERTENSIVE AMINO ACID ESTERS MERCK & CO., INC. (US) 1977-07-26 US disclosed
US-3988341-A Esterification process MERCK & CO., INC. (US) 1976-10-26 US disclosed
US-3983138-A HYPOTENSIVES MERCK & CO., INC. (US) 1976-09-28 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-20080161395-A1 Derivatives of Aminobutanoic Acid Inhibiting Cpt CPT1B, CPT1A, CPT2 THRB 717/4885MEN1 4858/4885KMT2A 1775/4885

“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.