SCHEMBL3598608

SCHEMBL3598608

NC(=O)c1cc(C[CH]C(=O)N2CCN(C3CCCCC3)CC2)cc2oc(=O)[nH]c12

nearest known ligand 0.35

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 8/20 0.35
PARP2 Q9UGN5 4/20 0.35
CALCRL Q16602 4/20 0.34
CYP3A4 P08684 3/20 0.34
KDM4E B2RXH2 3/20 0.34
ALDH1A1 P00352 3/20 0.34
MAPK1 P28482 1/20 0.34
PARP3 Q9Y6F1 1/20 0.33
SCN5A Q14524 1/20 0.33
SCN2A Q99250 1/20 0.33
SCN10A Q9Y5Y9 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL4858969 0.93 CALCRL (0.40) PARP1PARP2CALCRLCYP3A4
SCHEMBL4593108 0.88 ALDH1A1 (0.34) CALCRLCYP3A4ALDH1A1SMN1; SMN2
SCHEMBL6135581 0.80 CALCRL (0.39) CALCRLCYP3A4ALDH1A1
SCHEMBL5394689 0.79 CALCRL (0.41) CALCRLCYP3A4KDM4EALDH1A1
SCHEMBL6802072 0.79 HTR1A (0.39) PARP1
SCHEMBL3605514 0.79 CALCRL (0.39) CALCRL
SCHEMBL4594198 0.76 PDE3B (0.38) PARP1PARP2KDM4EALDH1A1
SCHEMBL4861348 0.75 CALCRL (0.39) CALCRLCYP3A4
SCHEMBL6804431 0.74 HTR1A (0.34) PARP1PARP2KDM4EPARP3
SCHEMBL4860278 0.74 CALCRL (0.39) CALCRLCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1689493-A4 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2008-04-23 EP claimed
US-7314883-B2 Anti-migraine treatments BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US claimed
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BRISTOL-MYERS SQUIBB COMPANY 2007-10-04 US claimed
EP-1689493-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS Bristol-Myers Squibb Pharma Company (US) 2006-08-16 EP claimed
WO-2005065779-A1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-07-21 WO claimed
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 US claimed
US-7754732-B2 Spirocyclic anti-migraine compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-13 US 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-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
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 (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-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH PARP1 2176/4885PARP2 1309/4885CALCRL 430/4885
US-20070149502-A1 SPIROCYCLIC ANTI-MIGRAINE COMPOUNDS CALCRL, CALCR, CALCA PARP1 1931/4885PARP2 1891/4885CALCRL 1/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL PARP1 2151/4885PARP2 2192/4885CALCRL 3/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR PARP1 1708/4885PARP2 2526/4885CALCRL 1/4885

“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.