SCHEMBL2604731

SCHEMBL2604731

CC(C)C(NC(=O)[C@@H]1CCCN1C)C(C)C

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.47
CYP2D6 P10635 1/20 0.47
CFD P00746 1/20 0.36
TSHR P16473 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.35
ELANE P08246 2/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
HDAC1 Q13547 1/20 0.35
XIAP P98170 1/20 0.34
KDM4E B2RXH2 1/20 0.34
WNT1 P04628 1/20 0.34
GSK3B P49841 1/20 0.34
DYRK1A Q13627 1/20 0.34
BRAF P15056 2/20 0.33
DPP4 P27487 1/20 0.33
DPP8 Q6V1X1 1/20 0.33
DPP9 Q86TI2 1/20 0.33
REN P00797 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
SCHEMBL12304484 0.87 CYP3A4 (0.50) CYP3A4CYP2D6TSHRSMN1; SMN2MEN1
SCHEMBL12733449 0.87 CYP3A4 (0.50) CYP3A4CYP2D6TSHRSMN1; SMN2MEN1
SCHEMBL9911458 0.87 CYP3A4 (0.50) CYP3A4CYP2D6TSHRSMN1; SMN2MEN1
SCHEMBL12733399 0.86 CYP3A4 (0.47) CYP3A4CYP2D6CFDTSHRSMN1; SMN2
SCHEMBL12733400 0.86 CYP3A4 (0.47) CYP3A4CYP2D6CFDTSHRSMN1; SMN2
SCHEMBL2604729 0.83 CYP3A4 (0.44) CYP3A4CYP2D6TSHRSMN1; SMN2ELANE
SCHEMBL2604730 0.83 CYP3A4 (0.44) CYP3A4CYP2D6TSHRSMN1; SMN2ELANE
SCHEMBL14593914 0.82 CYP3A4 (0.45) CYP3A4CYP2D6TSHRSMN1; SMN2MEN1
SCHEMBL26287094 0.82 CYP3A4 (0.45) CYP3A4CYP2D6TSHRSMN1; SMN2MEN1
SCHEMBL26728332 0.82 ALDH1A1 (0.46) CYP3A4CYP2D6SMN1; SMN2ELANEXIAP

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 17 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-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-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-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-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-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
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 1499/4885CFD 284/4885
US-20080234205-A1 Antineoplastic peptides BCL2A1, ETF1, BAK1 CYP3A4 4708/4885CYP2D6 3781/4885CFD 155/4885
US-20110098235-A1 ANTINEOPLASTIC PEPTIDES BCL2A1, CSTB, BAK1 CYP3A4 4804/4885CYP2D6 4012/4885CFD 142/4885
US-20130046077-A1 DOLASTATIN 15 DERIVATIVES DDOST, DBI, DAO CYP3A4 2816/4885CYP2D6 1499/4885CFD 284/4885

“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.