SCHEMBL566217

SCHEMBL566217

CC(=O)OCc1cc(OC2CCCCO2)cc(C)c1Br

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.35
PDE8B O95263 1/20 0.34
HPGD P15428 1/20 0.34
HTT P42858 1/20 0.34
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
KDM4E B2RXH2 3/20 0.33
ALDH1A1 P00352 2/20 0.33
DHFR P00374 1/20 0.33
LMNA P02545 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
HSD11B1 P28845 1/20 0.32
HSD17B10 Q99714 1/20 0.32
PDE4B Q07343 1/20 0.32
SLC6A3 Q01959 2/20 0.32
TP53 P04637 1/20 0.32
MAPT P10636 1/20 0.32
TSHR P16473 1/20 0.32
MAPK1 P28482 1/20 0.32
CYP3A4 P08684 1/20 0.32

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
SCHEMBL566089 0.85 KDM4C (0.36) PTPN1MEN1KMT2ADHFRHSD11B1
SCHEMBL566170 0.83 DHFR (0.36) PTPN1MEN1KMT2ADHFRHSD11B1
SCHEMBL566138 0.82 DHFR (0.36) PTPN1MEN1KMT2AALDH1A1DHFR
SCHEMBL563008 0.80 HSD11B1 (0.38) PTPN1HPGDHTTMEN1KMT2A
SCHEMBL16239340 0.79 GRM5 (0.41) PDE4B
SCHEMBL16239342 0.79 GRM5 (0.41) PDE4B
Phenol SCHEMBL566141 0.78 DHFR (0.36) PTPN1MEN1KMT2ADHFRHSD11B1
SCHEMBL205239 0.75 CA2 (0.45) HPGDMEN1KMT2AKDM4EALDH1A1
SCHEMBL565682 0.73 DHFR (0.40) PTPN1MEN1KMT2ADHFRHSD11B1
SCHEMBL5618972 0.72 MEN1 (0.43) PTPN1HPGDMEN1KMT2AALDH1A1

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-9499570-B2 Boron containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2016-11-22 US disclosed
US-20150376210-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, LLC 2015-12-31 US disclosed
US-9145429-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2015-09-29 US disclosed
US-20140200198-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2014-07-17 US disclosed
US-8716478-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2014-05-06 US disclosed
US-20120035132-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2012-02-09 US disclosed
WO-2011094450-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC (US) 2011-08-04 WO 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-20140200198-A1 BORON-CONTAINING SMALL MOLECULES BTD, BCL6B, BBOX1 PTPN1 2022/4885PDE8B 309/4885HPGD 2037/4885
US-20120035132-A1 BORON-CONTAINING SMALL MOLECULES BTD, BCL6B, BBOX1 PTPN1 2022/4885PDE8B 309/4885HPGD 2037/4885
US-20150376210-A1 BORON-CONTAINING SMALL MOLECULES BTD, BCL6B, BBOX1 PTPN1 2022/4885PDE8B 309/4885HPGD 2037/4885

“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.