SCHEMBL3605982

SCHEMBL3605982

NC(=O)C1CCCCN1C1CCN(C(=O)[CH]Cc2ccc(OCc3ccccc3)nc2)CC1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SPHK1 Q9NYA1 2/20 0.41
CHRNB2 P17787 1/20 0.41
CHRNA7 P36544 1/20 0.41
CHRNA4 P43681 1/20 0.41
CD274 Q9NZQ7 1/20 0.40
SPHK2 Q9NRA0 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.37
CYP2C19 P33261 1/20 0.37
TP53 P04637 1/20 0.36
KMT2A Q03164 1/20 0.36
ENPP2 Q13822 1/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
OPRK1 P41145 1/20 0.35
KCNH2 Q12809 1/20 0.35
APP P05067 1/20 0.35
LTA4H P09960 1/20 0.34
MAOA P21397 1/20 0.34
MAOB P27338 1/20 0.34

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
SCHEMBL8190796 0.88 SPHK1 (0.48) SPHK1SPHK2SMN1; SMN2TP53NPC1
SCHEMBL3591166 0.76 SPHK1 (0.46) SPHK1SPHK2KCNH2
SCHEMBL4593521 0.73 L3MBTL3 (0.43) KMT2A
SCHEMBL3601978 0.72 OPRM1 (0.41) CHRNA7SMN1; SMN2OPRK1
SCHEMBL7366397 0.72 SPHK1 (0.58) SPHK1SPHK2SMN1; SMN2TP53NPC1
SCHEMBL3593151 0.72 CNR2 (0.30)
SCHEMBL6975250 0.69 TSHR (0.53) KMT2ANPC1RAB9A
SCHEMBL3605986 0.69 CHRM1 (0.54) CHRNB2CHRNA7CHRNA4OPRK1KCNH2
SCHEMBL6163270 0.68 SPHK1 (0.47) SPHK1SPHK2NPC1RAB9ALTA4H
SCHEMBL4720727 0.67 ADRB2 (0.37) ENPP2

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
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
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 US claimed
US-20040063735-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-04-01 US claimed
EP-1539766-B1 CALCITONIN GENE RELATED PEPTIDE RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2016-12-21 EP 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-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
US-20040063735-A1 Calcitonin gene related peptide receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2004-04-01 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-20040063735-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR SPHK1 915/4885CHRNB2 168/4885CHRNA7 141/4885
US-20070148093-A1 Non-terminal method of identifying anti-migraine compounds VDAC1, HTR3B, FAAH SPHK1 1279/4885CHRNB2 89/4885CHRNA7 93/4885
US-20070149502-A1 SPIROCYCLIC ANTI-MIGRAINE COMPOUNDS CALCRL, CALCR, CALCA SPHK1 686/4885CHRNB2 222/4885CHRNA7 157/4885
US-20070232600-A1 ANTI-MIGRAINE TREATMENTS BDKRB2, PTGIR, CALCRL SPHK1 703/4885CHRNB2 138/4885CHRNA7 125/4885
US-20040204397-A1 Calcitonin gene related peptide receptor antagonists CALCRL, CALCA, CALCR SPHK1 915/4885CHRNB2 168/4885CHRNA7 141/4885

“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.