SCHEMBL394579

SCHEMBL394579

O=[N+]([O-])c1ccc2c(c1)C(O)CCC2

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.54
KMT2A Q03164 3/20 0.54
ALDH1A1 P00352 2/20 0.54
LMNA P02545 1/20 0.54
MAPT P10636 1/20 0.54
HSP90AA1 P07900 1/20 0.50
NPC1 O15118 1/20 0.43
POLB P06746 1/20 0.43
RAB9A P51151 1/20 0.43
PDE7A Q13946 1/20 0.43
PDE7B Q9NP56 1/20 0.43
KDM4E B2RXH2 1/20 0.43
HIF1A Q16665 1/20 0.43
ADRA2A P08913 1/20 0.42
PNMT P11086 1/20 0.42
CHRNB4 P30926 2/20 0.42
CHRNA3 P32297 2/20 0.42
NOS3 P29474 1/20 0.42
NOS1 P29475 1/20 0.42
NOS2 P35228 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
SCHEMBL6348868 0.95 HSP90AA1 (0.52) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL5491197 0.92 MEN1 (0.49) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL18340274 0.90 HSP90AA1 (0.49) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL18339371 0.90 HSP90AA1 (0.49) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL6616312 0.90 HSP90AA1 (0.49) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL5486510 0.88 KMT2A (0.46) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL6338942 0.85 MEN1 (0.47) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL6338945 0.85 MEN1 (0.47) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL6339170 0.85 MEN1 (0.47) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL6478814 0.81 HSP90AA1 (0.47) MEN1KMT2AALDH1A1LMNAMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2021065893-A1 TETRALIN DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE ACID ADDITION SALT THEREOF 国立大学法人 筑波大学 2021-04-08 WO disclosed
CN-107501099-B Modulators of ATP-binding cassette transporters 沃泰克斯药物股份有限公司 2021-03-19 CN disclosed
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 EP disclosed
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 EP disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 US disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 US disclosed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 EP disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
US-20180194731-A1 THERAPEUTIC COMPOUNDS REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2018-07-12 US disclosed
WO-2000068230-A1 9-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)-1,9-DIHYDROPURIN-6-ONE DERIVATIVES AS PDE7 INHIBITORS DARWIN DISCOVERY LIMITED (GB) 2000-11-16 WO disclosed
US-6093727-A A SELECTIVE AGONISTS FOR HUMAN ALPHA 2 RECEPTORS FOR TREATING DISORDERS AS HYPERTENSION, PAIN, GLAUCOMA, ALCOHOL AND DRUG WITHDRAWAL, ISCHEMIA, RHEUMATOID ARTHRITIS, MIGRAINE, COGNITIVE DEFICIENCY, SPASTICITY, DIARRHEA, NASAL CONGESTION SYNAPTIC PHARMACEUTICAL CORPORATION (US) 2000-07-25 US disclosed
US-5981541-A ACRIDINE DERIVATIVES; ANTICANCER AGENTS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 1999-11-09 US disclosed
EP-0950054-A1 SUBSTITUTED HETEROCYCLES AS ANTI-TUMOR AGENTS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 1999-10-20 EP disclosed
US-5866579-A SELECTIVE AGONISTS FOR CLONED HUMAN ALPHA-2 ADRENERGIC RECEPTORS. SYNAPTIC PHARMACEUTICAL CORPORATION (US) 1999-02-02 US disclosed
WO-1998012181-A1 SUBSTITUTED HETEROCYCLES AS ANTI-TUMOR AGENTS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 1998-03-26 WO disclosed
EP-0329563-B1 BENZOCYCLOHEXANE AND BENZOCYCLOHEPTANE DERIVATIVES AND THEIR SALTS, PROCESS AND INTERMEDIATES FOR THEIR PREPARATION, THEIR USE AS MEDICINES AND COMPOSITIONS CONTAINING THEM ROUSSEL-UCLAF (FR) 1993-04-21 EP disclosed
US-5130329-A Amino, amide substituted compounds ROUSSEL UCLAF (FR) 1992-07-14 US disclosed
US-5068244-A Benzcarbocyclic amides with nitro groups ROUSSEL UCLAF (FR) 1991-11-26 US disclosed
EP-0329563-A2 Benzocyclohexane and benzocycloheptane derivatives and their salts, process and intermediates for their preparation, their use as medicines and compositions containing them ROUSSEL-UCLAF (FR) 1989-08-23 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 (3 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MEN1 4698/4885KMT2A 4245/4885ALDH1A1 2165/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 MEN1 4698/4885KMT2A 4245/4885ALDH1A1 2165/4885
US-20180194731-A1 THERAPEUTIC COMPOUNDS SIRT2, SIRT1, SIRT3 MEN1 2112/4885KMT2A 195/4885ALDH1A1 198/4885

“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.