SCHEMBL2091000

SCHEMBL2091000

COc1ccc([C@@H](C(=O)O)N(C)C)cc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LDHA P00338 1/20 0.49
AKR1C3 P42330 5/20 0.47
AKR1C2 P52895 5/20 0.47
PTGS2 P35354 3/20 0.47
PTGS1 P23219 3/20 0.47
CYP1A2 P05177 2/20 0.47
CDC42 P60953 1/20 0.47
RAC1 P63000 1/20 0.47
TSHR P16473 1/20 0.47
SLC22A6 Q4U2R8 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
ACP3 P15309 1/20 0.46
SLC2A1 P11166 1/20 0.46
ALDH1A1 P00352 2/20 0.46
L3MBTL1 Q9Y468 1/20 0.45
AOC3 Q16853 1/20 0.45
KMT2A Q03164 1/20 0.44
NPC1 O15118 1/20 0.44
MAPT P10636 1/20 0.44

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
SCHEMBL5088739 0.87 FFAR1 (0.59) LDHAALDH1A1NPC1MAPTRAB9A
SCHEMBL13661683 0.85 ACACB (0.46) CYP1A2CA1CA2SLC2A1ALDH1A1
Hydrochloric Acid SCHEMBL7261129 0.84 ACACB (0.45) CYP1A2SLC2A1ALDH1A1AOC3KMT2A
SCHEMBL11928257 0.84 ALOX5 (0.50) CA1CA2SLC2A1ALDH1A1AOC3
SCHEMBL11441436 0.82 LDHA (0.50) LDHAAKR1C3AKR1C2PTGS2PTGS1
SCHEMBL28656346 0.80 NPSR1 (0.46) LDHAAKR1C3AKR1C2PTGS2PTGS1
SCHEMBL29173105 0.80 TDP1 (0.53) PTGS1L3MBTL1AOC3
SCHEMBL29173106 0.80 TDP1 (0.53) PTGS1L3MBTL1AOC3
SCHEMBL18920459 0.79 CHRNA7 (0.50) ALDH1A1ALOX5
SCHEMBL18946105 0.79 CHRNA7 (0.50) ALDH1A1ALOX5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8163698-B2 Dolastatin 15 derivatives ABBOTT GMBH & CO. KG (DE) 2012-04-24 US claimed
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 LDHA 349/4885AKR1C3 273/4885AKR1C2 145/4885
US-20060270606-A1 Dolastatin 15 derivatives DDOST, DBI, DAO LDHA 349/4885AKR1C3 273/4885AKR1C2 145/4885
US-20130046077-A1 DOLASTATIN 15 DERIVATIVES DDOST, DBI, DAO LDHA 349/4885AKR1C3 273/4885AKR1C2 145/4885

“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.