SCHEMBL13030993

SCHEMBL13030993

COC(=O)[C@@H](Cc1cc(C)c2[nH]nnc2c1)NC(=O)OCc1ccccc1

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.49
ALOX15 P16050 1/20 0.49
KYNU Q16719 1/20 0.46
CTSL P07711 2/20 0.45
CTSB P07858 1/20 0.45
CTSS P25774 1/20 0.45
CTSK P43235 1/20 0.45
CYP3A4 P08684 3/20 0.45
TSHR P16473 3/20 0.45
TYR P14679 1/20 0.44
MEN1 O00255 1/20 0.44
MAPT P10636 1/20 0.44
KMT2A Q03164 1/20 0.44
TACR1 P25103 2/20 0.43

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
SCHEMBL3587642 0.86 ATM (0.38) ALDH1A1CYP3A4
SCHEMBL4593869 0.86 ATM (0.38) ALDH1A1CYP3A4
SCHEMBL3547969 0.85 MMP8 (0.38) ALDH1A1ALOX15CTSBMAPTTACR1
SCHEMBL3547965 0.85 MMP8 (0.38) ALDH1A1ALOX15CTSBMAPTTACR1
SCHEMBL3595232 0.84 ALDH1A1 (0.51) ALDH1A1ALOX15KYNUCTSLCTSB
SCHEMBL3595235 0.84 ALDH1A1 (0.51) ALDH1A1ALOX15KYNUCTSLCTSB
SCHEMBL23564698 0.82 ALDH1A1 (0.49) ALDH1A1ALOX15KYNUCTSLCTSB
SCHEMBL31628221 0.82 ALDH1A1 (0.49) ALDH1A1ALOX15KYNUCTSLCTSB
SCHEMBL178752 0.82 ALDH1A1 (0.49) ALDH1A1ALOX15KYNUCTSLCTSB
SCHEMBL178751 0.80 ALDH1A1 (0.58) ALDH1A1ALOX15KYNUCTSLCTSB

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 18 patents. 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-7834007-B2 CGRP antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-16 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-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-20070232600-A1 ANTI-MIGRAINE TREATMENTS BRISTOL-MYERS SQUIBB COMPANY 2007-10-04 US disclosed
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BRISTOL-MYERS SQUIBB COMPANY 2007-10-04 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-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-20070149502-A1 SPIROCYCLIC 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-7220862-B2 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-22 US disclosed
US-20070049577-A1 CGRP antagonists BRISTOL-MYERS SQUIBB COMPANY 2007-03-01 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 (5 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 ALDH1A1 4339/4885ALOX15 1097/4885KYNU 3155/4885
US-20070149503-A1 ANTI-MIGRAINE SPIROCYCLES CALCRL, CALCR, CALCA ALDH1A1 1998/4885ALOX15 531/4885KYNU 2948/4885
US-20070049577-A1 CGRP antagonists CALCRL, CALCR, CALCA ALDH1A1 2552/4885ALOX15 425/4885KYNU 1761/4885
US-20070149502-A1 SPIROCYCLIC ANTI-MIGRAINE COMPOUNDS CALCRL, CALCR, CALCA ALDH1A1 2186/4885ALOX15 603/4885KYNU 2883/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL ALDH1A1 2510/4885ALOX15 224/4885KYNU 1279/4885

“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.