SCHEMBL3608857

SCHEMBL3608857

O=[N+]([O-])c1ccc(O)cc1CNC1CCN(Cc2ccccc2)CC1

nearest known ligand 0.67

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ACHE P22303 12/20 0.67
BACE1 P56817 12/20 0.67
BCHE P06276 10/20 0.67
SIGMAR1 Q99720 4/20 0.62
MAPK1 P28482 3/20 0.56
MAPT P10636 1/20 0.54
PKM P14618 1/20 0.54
RAB9A P51151 1/20 0.54
MEN1 O00255 1/20 0.51
POLB P06746 1/20 0.51
KMT2A Q03164 1/20 0.51
NPSR1 Q6W5P4 1/20 0.51

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
SCHEMBL3602487 0.87 SIGMAR1 (0.73) ACHEBACE1BCHESIGMAR1MAPK1
Hydrochloric Acid SCHEMBL11098239 0.85 SIGMAR1 (0.72) ACHEBACE1BCHESIGMAR1MAPK1
SCHEMBL3599123 0.81 ACHE (0.74) ACHEBACE1BCHESIGMAR1MEN1
SCHEMBL14410263 0.79 ALDH1A1 (0.44) ACHEBACE1BCHESIGMAR1MAPK1
SCHEMBL14486788 0.79 ALDH1A1 (0.44) ACHEBACE1BCHESIGMAR1MAPK1
SCHEMBL4046483 0.79 SIGMAR1 (0.69) ACHEBACE1BCHESIGMAR1MAPK1
SCHEMBL5093064 0.78 KMT2A (0.63) ACHEBACE1BCHESIGMAR1MAPK1
SCHEMBL3962557 0.78 SIGMAR1 (0.59) ACHEBACE1BCHESIGMAR1MAPK1
Hydrochloric Acid SCHEMBL5188069 0.78 SIGMAR1 (0.67) ACHEBACE1BCHESIGMAR1MAPK1
SCHEMBL2315613 0.77 SIGMAR1 (1.00) SIGMAR1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7842808-B2 calcitonin gene-related peptide receptors antagonists such as 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid[2-(1,4-dioxa-8-aza-spiro [4.5]dec-8-yl)-1-(1H-indol-5-ylmethyl)-2-oxo-ethyl]-amide, used for treating headaches, pain, hot flashes or respiratory system disorders BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-30 US disclosed
US-7842808-B2 calcitonin gene-related peptide receptors antagonists such as 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid[2-(1,4-dioxa-8-aza-spiro [4.5]dec-8-yl)-1-(1H-indol-5-ylmethyl)-2-oxo-ethyl]-amide, used for treating headaches, pain, hot flashes or respiratory system disorders BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-30 US disclosed
US-7842808-B2 calcitonin gene-related peptide receptors antagonists such as 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid[2-(1,4-dioxa-8-aza-spiro [4.5]dec-8-yl)-1-(1H-indol-5-ylmethyl)-2-oxo-ethyl]-amide, used for treating headaches, pain, hot flashes or respiratory system disorders BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-30 US disclosed
US-7754732-B2 Spirocyclic anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-13 US disclosed
US-7754732-B2 Spirocyclic anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-13 US disclosed
US-7754732-B2 Spirocyclic anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-13 US disclosed
CN-100558428-C Calcitonin gene related peptide receptor antagonists BRISTOL MYERS SQUIBB CO (US) 2009-11-11 CN disclosed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US disclosed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US disclosed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES BRISTOL-MYERS SQUIBB COMPANY 2007-06-28 US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
US-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
CN-1917921-A Calcitonin gene related peptide receptor antagonists BRISTOL MYERS SQUIBB CO (US) 2007-02-21 CN disclosed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 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 (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-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH ACHE 144/4885BACE1 431/4885BCHE 350/4885
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES CALCRL, CALCR, CALCA ACHE 849/4885BACE1 511/4885BCHE 2084/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR ACHE 1094/4885BACE1 370/4885BCHE 1292/4885

“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.