SCHEMBL3604160

SCHEMBL3604160

O=C(O)C[C@H](Cc1csc2ccccc12)C(=O)O

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CPA1 P15085 2/20 0.53
CPB1 P15086 1/20 0.53
CPA3 P15088 1/20 0.53
CPB2 Q96IY4 1/20 0.53
CYP2A6 P11509 2/20 0.51
POLB P06746 1/20 0.47
TAAR1 Q96RJ0 1/20 0.46
MMP2 P08253 1/20 0.45
MMP9 P14780 1/20 0.45
MMP8 P22894 1/20 0.45
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
CMA1 P23946 1/20 0.44
CASP1 P29466 1/20 0.43
CTSL P07711 1/20 0.42
CTSS P25774 1/20 0.42
CTSK P43235 1/20 0.42
SMN1; SMN2 Q16637 4/20 0.42
TP53 P04637 1/20 0.42
RXFP1 Q9HBX9 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
SCHEMBL3604155 1.00 CPA1 (0.53) CPA1CPB1CPA3CPB2CYP2A6
SCHEMBL8481116 0.91 CYP2A6 (0.58) CYP2A6POLBTAAR1MMP2MMP9
SCHEMBL7322181 0.87 TSHR (0.55) CYP2A6POLBTAAR1MMP2MMP9
SCHEMBL7313868 0.83 CYP2A6 (0.59) CYP2A6POLBTAAR1CA1CA2
SCHEMBL29478399 0.82 CYP2A6 (0.51) CYP2A6POLBTAAR1MMP2MMP9
SCHEMBL2030630 0.82 CYP2A6 (0.51) CYP2A6POLBTAAR1MMP2MMP9
SCHEMBL29478377 0.82 CYP2A6 (0.51) CYP2A6POLBTAAR1MMP2MMP9
SCHEMBL2032877 0.82 CYP2A6 (0.51) CYP2A6POLBTAAR1MMP2MMP9
SCHEMBL2030632 0.82 CYP2A6 (0.51) CYP2A6POLBTAAR1MMP2MMP9
SCHEMBL3592798 0.82 CTSL (0.53) CYP2A6POLBTAAR1MMP2MMP9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1539766-B1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2016-12-21 EP 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
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-20070232600-A1 ANTI-MIGRAINE TREATMENTS BRISTOL-MYERS SQUIBB COMPANY 2007-10-04 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-20070149502-A1 SPIROCYCLIC ANTI-MIGRAINE COMPOUNDS 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
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
EP-1539766-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Company (US) 2005-06-15 EP disclosed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 US disclosed
US-20040063735-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-04-01 US disclosed
WO-2003104236-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2003-12-18 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 (6 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-20040063735-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR CPA1 226/4885CPB1 550/4885CPA3 69/4885
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH CPA1 2069/4885CPB1 2509/4885CPA3 136/4885
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES CALCRL, CALCR, CALCA CPA1 905/4885CPB1 1470/4885CPA3 211/4885
US-20070149502-A1 SPIROCYCLIC ANTI-MIGRAINE COMPOUNDS CALCRL, CALCR, CALCA CPA1 916/4885CPB1 1507/4885CPA3 225/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL CPA1 941/4885CPB1 1802/4885CPA3 49/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR CPA1 226/4885CPB1 550/4885CPA3 69/4885

“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.