SCHEMBL2089897

SCHEMBL2089897

CC[C@@](NC(C)C)(C(=O)O)c1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 1/20 0.43
CYP1A2 P05177 2/20 0.43
CYP2D6 P10635 1/20 0.43
GRIN2D O15399 2/20 0.39
GRIN1 Q05586 2/20 0.39
GRIN2A Q12879 2/20 0.39
GRIN2B Q13224 2/20 0.39
GRIN2C Q14957 2/20 0.39
OPRM1 P35372 2/20 0.39
KCNH2 Q12809 2/20 0.39
KIF11 P52732 2/20 0.39
CACNA1F O60840 1/20 0.39
ABCB1 P08183 1/20 0.39
CYP2B6 P20813 1/20 0.39
DRD4 P21917 1/20 0.39
DRD3 P35462 1/20 0.39
OPRD1 P41143 1/20 0.39
OPRK1 P41145 1/20 0.39
CACNA1D Q01668 1/20 0.39
CACNA1S Q13698 1/20 0.39

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
SCHEMBL2089894 1.00 MAPT (0.43) MAPTCYP1A2CYP2D6GRIN2DGRIN1
SCHEMBL2089895 1.00 MAPT (0.43) MAPTCYP1A2CYP2D6GRIN2DGRIN1
SCHEMBL5311804 0.87 MAPT (0.42) MAPTCYP1A2CYP2D6GRIN2DGRIN1
SCHEMBL4185722 0.87 MAPT (0.42) MAPTCYP1A2CYP2D6GRIN2DGRIN1
SCHEMBL14306296 0.80 KCNN4 (0.43) MAPTCYP1A2CYP2D6OPRM1KIF11
SCHEMBL4450821 0.80 KCNN4 (0.43) MAPTCYP1A2CYP2D6OPRM1KIF11
SCHEMBL4943741 0.79 CYP1A2 (0.46) MAPTCYP1A2CYP2D6KIF11KCNN4
SCHEMBL3937565 0.77 HDAC1 (0.42) MAPTCYP1A2KCNN4CYP2C19HIF1A
SCHEMBL9829583 0.77 CXCR2 (0.42) MAPTCYP1A2CYP2D6KIF11KCNN4
SCHEMBL9829581 0.77 CXCR2 (0.42) MAPTCYP1A2CYP2D6KIF11KCNN4

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100099843-A1 DOLASTATIN 15 DERIVATIVES ABBOTT GMBH & CO. KG (DE) 2010-04-22 US claimed
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-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-20060270606-A1 Dolastatin 15 derivatives ABBOTT GMBH & CO., KG (DE) 2006-11-30 US disclosed
US-7084110-B2 Anticarcinogenic agents for treating cancer; pentapeptides, hexapeptides, heptapeptides, oligopeptides ABBOTT GMBH & CO., KG (DE) 2006-08-01 US disclosed
EP-0991658-B1 DOLASTATIN 15 DERIVATIVES ABBOTT GMBH & CO KG (DE) 2005-12-28 EP disclosed
US-6458765-B1 POLYPEPTIDES AS ANTICANCER AGENTS AND AGAINST CELL PROLIFERATION BASF AKTIENGESELLSCHAFT (DE) 2002-10-01 US disclosed
US-6143721-A FOR TREATING CANCER IN MAMMALS BASF AKTIENGESELLSCHAFT (DE) 2000-11-07 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 (3 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 MAPT 4570/4885CYP1A2 3272/4885CYP2D6 1499/4885
US-20060270606-A1 Dolastatin 15 derivatives DDOST, DBI, DAO MAPT 4570/4885CYP1A2 3272/4885CYP2D6 1499/4885
US-20130046077-A1 DOLASTATIN 15 DERIVATIVES DDOST, DBI, DAO MAPT 4570/4885CYP1A2 3272/4885CYP2D6 1499/4885

“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.