SCHEMBL2108554

SCHEMBL2108554

CCOC(=O)c1cc(-c2ccco2)cc(CBr)n1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 1/20 0.51
ALDH1A1 P00352 9/20 0.46
PKM P14618 1/20 0.46
KDM4E B2RXH2 6/20 0.46
POLB P06746 5/20 0.46
HPGD P15428 4/20 0.46
ADORA2B P29275 2/20 0.46
HSD17B10 Q99714 4/20 0.45
TP53 P04637 1/20 0.45
CYP1A2 P05177 1/20 0.43
MEN1 O00255 3/20 0.42
KMT2A Q03164 3/20 0.42
ALOX15 P16050 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
ADORA3 P0DMS8 4/20 0.41
ADORA2A P29274 4/20 0.41
ADORA1 P30542 4/20 0.41
GAA P10253 2/20 0.41
MAPT P10636 2/20 0.41
TSHR P16473 2/20 0.41

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
SCHEMBL3476583 0.89 L3MBTL1 (0.52) L3MBTL1ALDH1A1PKMKDM4EPOLB
SCHEMBL17595049 0.89 L3MBTL1 (0.59) L3MBTL1ALDH1A1PKMKDM4EPOLB
SCHEMBL19194844 0.84 L3MBTL1 (0.54) L3MBTL1ALDH1A1PKMKDM4EPOLB
SCHEMBL6045136 0.82 L3MBTL1 (0.47) L3MBTL1ALDH1A1PKMKDM4EPOLB
SCHEMBL14720808 0.82 L3MBTL1 (0.41) L3MBTL1ALDH1A1PKMKDM4EPOLB
SCHEMBL3477651 0.81 ALDH1A1 (0.48) ALDH1A1PKMKDM4EPOLBHPGD
SCHEMBL13132170 0.80 CYP1A2 (0.40) ALDH1A1PKMKDM4EPOLBHPGD
SCHEMBL3016916 0.79 CYP1A2 (0.36) L3MBTL1ALDH1A1KDM4EPOLBHPGD
SCHEMBL3477637 0.76 L3MBTL1 (0.50) L3MBTL1ALDH1A1PKMKDM4EPOLB
SCHEMBL3123162 0.76 ALDH1A1 (0.41) ALDH1A1KDM4EHPGDHSD17B10CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8158782-B2 Biomolecule labeling reactants based on azacycloalkanes and conjugates derived thereof WALLAC OY (FI) 2012-04-17 US disclosed
EP-1658282-B1 NOVEL CHELATING AGENTS AND CHELATES AND THEIR USE WALLAC OY (FI) 2010-10-27 EP disclosed
US-20090156801-A1 BIOMOLECULE LABELING REACTANTS BASED ON AZACYCLOALKANES AND CONJUGATES DERIVED THEREOF NXP B.V. (NL) 2009-06-18 US disclosed
EP-2016060-A1 BIOMOLECULE LABELING REACTANTS BASED ON AZACYCLOALKANES AND CONJUGATES DERIVED THEREOF Wallac OY (FI) 2009-01-21 EP disclosed
WO-2007128874-A1 BIOMOLECULE LABELING REACTANTS BASED ON AZACYCLOALKANES AND CONJUGATES DERIVED THEREOF WALLAC OY (FI) 2007-11-15 WO disclosed
US-20050084451-A1 Novel chelating agents and chelates and their use WALLAC OY 2005-04-21 US disclosed
US-20050054662-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB (SE) 2005-03-10 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-20050054662-A1 Quinazoline derivatives as antitumor agents ERBB2, ERBB3, ABL1 L3MBTL1 3696/4885ALDH1A1 3334/4885PKM 1894/4885
US-20050084451-A1 Novel chelating agents and chelates and their use DNPEP, CNBP, CLTA L3MBTL1 1735/4885ALDH1A1 4690/4885PKM 4120/4885
US-20090156801-A1 BIOMOLECULE LABELING REACTANTS BASED ON AZACYCLOALKANES AND CONJUGATES DERIVED THEREOF DNMT1, PTMS, DNMT3A L3MBTL1 4285/4885ALDH1A1 405/4885PKM 3656/4885

“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.