SCHEMBL3604610

SCHEMBL3604610

COc1cccc([N+](=O)[O-])c1C(=O)NC1CCN(Cc2ccccc2)CC1

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A12 P48065 1/20 0.64
SIGMAR1 Q99720 5/20 0.61
L3MBTL1 Q9Y468 1/20 0.58
MCHR1 Q99705 1/20 0.57
TMEM97 Q5BJF2 2/20 0.56
DRD3 P35462 3/20 0.55
DRD2 P14416 2/20 0.55
DRD4 P21917 2/20 0.55
CYP1A2 P05177 1/20 0.55
CYP3A4 P08684 1/20 0.55
ADRA2A P08913 1/20 0.55
CYP2D6 P10635 1/20 0.55
CYP2C9 P11712 1/20 0.55
ADRA2B P18089 1/20 0.55
ADRA2C P18825 1/20 0.55
ACHE P22303 1/20 0.55
SLC6A2 P23975 1/20 0.55
HTR2A P28223 1/20 0.55
HTR2C P28335 1/20 0.55
ADRA1A P35348 1/20 0.55

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
SCHEMBL3598699 0.86 SIGMAR1 (0.66) SLC6A12SIGMAR1L3MBTL1TMEM97MAPK1
SCHEMBL9866244 0.81 DRD4 (0.75) SLC6A12MCHR1DRD3DRD2DRD4
Hydrochloric Acid SCHEMBL9867297 0.81 DRD4 (0.74) SLC6A12MCHR1DRD3DRD2DRD4
SCHEMBL10107601 0.80 SLC6A12 (0.83) SLC6A12SIGMAR1MCHR1DRD3DRD2
Iodomethane SCHEMBL9866905 0.80 DRD4 (0.73) SLC6A12MCHR1DRD3DRD2DRD4
SCHEMBL9866431 0.80 DRD4 (0.65) SLC6A12SIGMAR1MCHR1DRD3DRD2
SCHEMBL9867273 0.79 DRD4 (0.65) SLC6A12MCHR1DRD3DRD2DRD4
SCHEMBL2978252 0.76 SIGMAR1 (0.63) SLC6A12SIGMAR1L3MBTL1MCHR1TMEM97
SCHEMBL2315613 0.76 SIGMAR1 (1.00) SIGMAR1L3MBTL1TMEM97MAPK1
Fumaric Acid SCHEMBL9866529 0.76 CYP3A4 (0.64) SLC6A12MCHR1DRD3DRD2DRD4

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 28 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
EP-1689493-A4 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2008-04-23 EP 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-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
EP-1689493-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Pharma Company (US) 2006-08-16 EP disclosed
WO-2005065779-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-07-21 WO 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 SLC6A12 2844/4885SIGMAR1 57/4885L3MBTL1 1646/4885
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES CALCRL, CALCR, CALCA SLC6A12 3856/4885SIGMAR1 1024/4885L3MBTL1 4858/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR SLC6A12 4605/4885SIGMAR1 997/4885L3MBTL1 4593/4885

“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.