SCHEMBL2604728

SCHEMBL2604728

CN1CCC[C@H]1C(=O)NC12CCCC1CCC2

nearest known ligand 0.43

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
WNT1 P04628 1/20 0.34
GSK3B P49841 1/20 0.34
DYRK1A Q13627 1/20 0.34
HSD11B1 P28845 2/20 0.33
TSHR P16473 1/20 0.32
CNR2 P34972 1/20 0.31
PARP1 P09874 1/20 0.31

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
SCHEMBL12733496 0.78 CFD (0.30)
SCHEMBL2604735 0.78 CYP3A4 (0.46) CYP3A4CYP2D6WNT1GSK3BDYRK1A
SCHEMBL12733470 0.77
SCHEMBL12733477 0.76 CYP3A4 (0.44) CYP3A4CYP2D6WNT1GSK3BDYRK1A
SCHEMBL20070113 0.74 CYP3A4 (0.43) CYP3A4CYP2D6WNT1GSK3BDYRK1A
SCHEMBL19373158 0.73 CYP3A4 (0.39) CYP3A4CYP2D6WNT1GSK3BDYRK1A
SCHEMBL172515 0.72 CYP3A4 (0.53) CYP3A4CYP2D6WNT1GSK3BDYRK1A
SCHEMBL490080 0.72 CYP3A4 (0.53) CYP3A4CYP2D6WNT1GSK3BDYRK1A
SCHEMBL26999844 0.72 CYP3A4 (0.53) CYP3A4CYP2D6WNT1GSK3BDYRK1A
SCHEMBL9020148 0.72 CYP3A4 (0.53) CYP3A4CYP2D6WNT1GSK3BDYRK1A

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-8440626-B2 Antineoplastic peptides ABBOTT GMBH & CO. KG (DE) 2013-05-14 US disclosed
US-20130046077-A1 DOLASTATIN 15 DERIVATIVES ABBVIE DEUTSCHLAND GMBH & CO KG (DE) 2013-02-21 US disclosed
US-20130046077-A1 DOLASTATIN 15 DERIVATIVES ABBVIE DEUTSCHLAND GMBH & CO KG (DE) 2013-02-21 US disclosed
US-8163698-B2 Dolastatin 15 derivatives ABBOTT GMBH & CO. KG (DE) 2012-04-24 US disclosed
US-8163698-B2 Dolastatin 15 derivatives ABBOTT GMBH & CO. KG (DE) 2012-04-24 US disclosed
US-20110098235-A1 ANTINEOPLASTIC PEPTIDES ABBOTT GMBH & CO. KG (DE) 2011-04-28 US disclosed
US-7807779-B2 Antineoplastic peptides ABBOTT GMBH & CO. KG (DE) 2010-10-05 US disclosed
US-20100099843-A1 DOLASTATIN 15 DERIVATIVES ABBOTT GMBH & CO. KG (DE) 2010-04-22 US disclosed
US-20100099843-A1 DOLASTATIN 15 DERIVATIVES ABBOTT GMBH & CO. KG (DE) 2010-04-22 US disclosed
US-7662786-B2 oligopeptides; anticarcinogenic agent; good water solubility and cost effective; , B, D, E, F, G and K are alpha -amino acid residues, and s and r are each, independently, 0 or 1. L is a monovalent radical, such as,an amino group, an N-substituted amino group, a beta -hydroxylamino group, an alkoxy group ABBOTT GMBH & CO. KG (DE) 2010-02-16 US disclosed
US-7662786-B2 oligopeptides; anticarcinogenic agent; good water solubility and cost effective; , B, D, E, F, G and K are alpha -amino acid residues, and s and r are each, independently, 0 or 1. L is a monovalent radical, such as,an amino group, an N-substituted amino group, a beta -hydroxylamino group, an alkoxy group ABBOTT GMBH & CO. KG (DE) 2010-02-16 US disclosed
US-20080234205-A1 Antineoplastic peptides ABBOTT GMBH & CO. KG (DE) 2008-09-25 US disclosed
US-7368528-B2 Antineoplastic peptides ABBOTT GMBH & CO. KG (DE) 2008-05-06 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-20100099843-A1 DOLASTATIN 15 DERIVATIVES DDOST, DBI, DAO CYP3A4 2816/4885CYP2D6 1499/4885WNT1 2137/4885
US-20080234205-A1 Antineoplastic peptides BCL2A1, ETF1, BAK1 CYP3A4 4708/4885CYP2D6 3781/4885WNT1 3862/4885
US-20110098235-A1 ANTINEOPLASTIC PEPTIDES BCL2A1, CSTB, BAK1 CYP3A4 4804/4885CYP2D6 4012/4885WNT1 3635/4885
US-20130046077-A1 DOLASTATIN 15 DERIVATIVES DDOST, DBI, DAO CYP3A4 2816/4885CYP2D6 1499/4885WNT1 2137/4885

“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.