SCHEMBL2604729

SCHEMBL2604729

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

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 3/20 0.44
CYP2D6 P10635 1/20 0.44
ELANE P08246 5/20 0.38
SIGMAR1 Q99720 2/20 0.38
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
TAS1R3 Q7RTX0 3/20 0.34
TAS1R1 Q7RTX1 3/20 0.34
TAS1R2 Q8TE23 3/20 0.34
TSHR P16473 1/20 0.34
HPGD P15428 1/20 0.34
XIAP P98170 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 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
SCHEMBL2604730 1.00 CYP3A4 (0.44) CYP3A4CYP2D6ELANESIGMAR1CYP2C9
SCHEMBL12733449 0.84 CYP3A4 (0.50) CYP3A4CYP2D6TSHRMEN1KMT2A
SCHEMBL9911458 0.84 CYP3A4 (0.50) CYP3A4CYP2D6TSHRMEN1KMT2A
SCHEMBL12304484 0.84 CYP3A4 (0.50) CYP3A4CYP2D6TSHRMEN1KMT2A
SCHEMBL12733400 0.83 CYP3A4 (0.47) CYP3A4CYP2D6ELANETSHRXIAP
SCHEMBL2604731 0.83 CYP3A4 (0.47) CYP3A4CYP2D6ELANETSHRXIAP
SCHEMBL12733399 0.83 CYP3A4 (0.47) CYP3A4CYP2D6ELANETSHRXIAP
SCHEMBL26287094 0.80 CYP3A4 (0.45) CYP3A4CYP2D6SIGMAR1TSHRMEN1
SCHEMBL14593914 0.80 CYP3A4 (0.45) CYP3A4CYP2D6SIGMAR1TSHRMEN1
SCHEMBL26728332 0.79 ALDH1A1 (0.46) CYP3A4CYP2D6ELANEXIAPSMN1; SMN2

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 1499/4885ELANE 4692/4885
US-20080234205-A1 Antineoplastic peptides BCL2A1, ETF1, BAK1 CYP3A4 4708/4885CYP2D6 3781/4885ELANE 668/4885
US-20110098235-A1 ANTINEOPLASTIC PEPTIDES BCL2A1, CSTB, BAK1 CYP3A4 4804/4885CYP2D6 4012/4885ELANE 1233/4885
US-20130046077-A1 DOLASTATIN 15 DERIVATIVES DDOST, DBI, DAO CYP3A4 2816/4885CYP2D6 1499/4885ELANE 4692/4885

“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.