SCHEMBL502113

SCHEMBL502113

Cc1cc(C#N)cc(CBr)c1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 2/20 0.38
ALDH1A1 P00352 1/20 0.38
IDH1 O75874 2/20 0.35
NOS3 P29474 1/20 0.35
NOS1 P29475 1/20 0.35
TTR P02766 2/20 0.34
ALB P02768 2/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
KCNH2 Q12809 1/20 0.34
GRM5 P41594 2/20 0.33
XDH P47989 1/20 0.33
LOXL2 Q9Y4K0 1/20 0.32
AR P10275 1/20 0.31
GLA P06280 1/20 0.31

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
SCHEMBL14689467 0.84 TTR (0.41) CYP2A6ALDH1A1TTRALBMEN1
SCHEMBL916379 0.84 TTR (0.41) CYP2A6ALDH1A1TTRALBMEN1
SCHEMBL27748133 0.84 NOS1 (0.39) CYP2A6ALDH1A1IDH1NOS3NOS1
SCHEMBL11982666 0.81 CYP2A6 (0.50) CYP2A6ALDH1A1IDH1NOS3NOS1
SCHEMBL22477339 0.81 CYP2A6 (0.39) CYP2A6ALDH1A1IDH1NOS3NOS1
SCHEMBL5898258 0.79 TTR (0.39) CYP2A6ALDH1A1IDH1NOS3NOS1
SCHEMBL7896912 0.79 LOXL2 (0.48) CYP2A6ALDH1A1IDH1NOS3NOS1
SCHEMBL6742065 0.79 CYP2A6 (0.38) CYP2A6ALDH1A1IDH1NOS3NOS1
SCHEMBL1484448 0.79 CYP2A6 (0.38) CYP2A6ALDH1A1IDH1NOS3NOS1
SCHEMBL501516 0.79 CYP2A6 (0.38) CYP2A6ALDH1A1IDH1NOS3NOS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240317705-A1 POTASSIUM CHANNEL MODULATORS NOVARTIS AG (CH) 2024-09-26 US disclosed
WO-2021228992-A1 NUCLIDE LABELLED H-TETRAZINES AND USE THEREOF FOR PET AND SPECT PRETARGETED IMAGING AND RADIONUCLIDE THERAPY RIGSHOSPITALET (DK) 2021-11-18 WO disclosed
EP-3909944-A1 NUCLIDE LABELLED H-TETRAZINES AND USE THEREOF FOR PET AND SPECT PRETARGETED IMAGING AND RADIONUCLIDE THERAPY Rigshospitalet (DK) 2021-11-17 EP disclosed
US-10774064-B2 Potassium channel modulators CADENT THERAPEUTICS, INC. (US) 2020-09-15 US disclosed
US-20190218200-A1 POTASSIUM CHANNEL MODULATORS NOVARTIS AG (CH) 2019-07-18 US disclosed
EP-2167476-B1 NOVEL HIV REVERSE TRANSCRIPTASE INHIBITORS KOREA RES INST CHEM TECH (KR) 2015-02-25 EP disclosed
US-20130078256-A1 NOVEL HIV REVERSE TRANSCRIPTASE INHIBITORS KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2013-03-28 US disclosed
US-8354421-B2 HIV reverse transcriptase inhibitors KOREA RESEARCH INSITUTE OF CHEMICAL TECHNOLOGY (KR) 2013-01-15 US disclosed
US-8354421-B2 HIV reverse transcriptase inhibitors KOREA RESEARCH INSITUTE OF CHEMICAL TECHNOLOGY (KR) 2013-01-15 US disclosed
US-8354421-B2 HIV reverse transcriptase inhibitors KOREA RESEARCH INSITUTE OF CHEMICAL TECHNOLOGY (KR) 2013-01-15 US disclosed
WO-2008016522-A2 HIV REVERSE TRANSCRIPTASE INHIBITORS GILEAD SCIENCES, INC. (US) 2008-02-07 WO disclosed
WO-2008016522-A2 HIV REVERSE TRANSCRIPTASE INHIBITORS GILEAD SCIENCES, INC. (US) 2008-02-07 WO disclosed
US-6376512-B1 FOR TREATING PHYSIOLOGICAL CONDITION IN PATIENT WHEREIN SAID CONDITION IS ASSOCIATED WITH A PHYSIOLOGICALLY DETRIMENTAL LEVELS OF INSULIN, GLUCOSE, FREE FATTY ACIDS, OR TRIGLYCERIDES AVENTIS PHARMA DEUTSCHLAND GMBH (DE) 2002-04-23 US disclosed
EP-1151990-A1 Substituted N-arylmethylamino derivatives of cyclobutene-3, 4-diones AMERICAN HOME PRODUCTS CORPORATION (US) 2001-11-07 EP disclosed
EP-0934257-A1 SUBSTITUTED N-ARYLMETHYLAMINO DERIVATIVES OF CYCLOBUTENE-3,4-DIONES AMERICAN HOME PRODUCTS CORPORATION (US) 1999-08-11 EP disclosed
US-5780505-A ADMINISTERING AS SMOOTH MUSCLE RELAXANT AMERICAN HOME PRODUCTS CORPORATION (US) 1998-07-14 US disclosed
WO-1998002413-A1 SUBSTITUTED N-ARYLMETHYLAMINO DERIVATIVES OF CYCLOBUTENE-3,4-DIONES AMERICAN HOME PRODUCTS CORPORATION (US) 1998-01-22 WO disclosed
US-5059610-A QUINOLINE DERIVATIVES AND THEIR USE AS ANTAGONISTS OF LEUKOTRIENE D4 RHONE-POULENC RORER PHARMACEUTICALS INC. (US) 1991-10-22 US disclosed
US-4920132-A Quinoline derivatives and use thereof as antagonists of leukotriene D4 RORER PHARMACEUTICAL CORP. (US) 1990-04-24 US disclosed
WO-1989004305-A1 QUINOLINE DERIVATIVES AS ANTAGONISTS OF LEUKOTRIENE D4 RORER INTERNATIONAL (OVERSEAS) INC. (US) 1989-05-18 WO 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 (4 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-20240317705-A1 POTASSIUM CHANNEL MODULATORS KCNJ11, KCNJ2, KCNJ1 CYP2A6 1273/4885ALDH1A1 1320/4885IDH1 3017/4885
US-10774064-B2 Potassium channel modulators KCNJ11, KCNJ2, KCNJ1 CYP2A6 1273/4885ALDH1A1 1320/4885IDH1 3017/4885
US-20190218200-A1 POTASSIUM CHANNEL MODULATORS KCNJ11, KCNJ2, KCNJ1 CYP2A6 1273/4885ALDH1A1 1320/4885IDH1 3017/4885
US-20130078256-A1 NOVEL HIV REVERSE TRANSCRIPTASE INHIBITORS POLR2E, POLR1E, POLR2H CYP2A6 1885/4885ALDH1A1 1800/4885IDH1 564/4885

“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.