SCHEMBL2177944

SCHEMBL2177944

CC(=O)OCc1cc(Nc2ccc(C#N)cc2)ccc1Br

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PKM P14618 3/20 0.40
MAPT P10636 6/20 0.38
KMT2A Q03164 4/20 0.38
POLB P06746 2/20 0.38
RAB9A P51151 2/20 0.38
MEN1 O00255 3/20 0.36
SAE1 Q9UBE0 1/20 0.36
UBA2 Q9UBT2 1/20 0.36
KDM4E B2RXH2 1/20 0.36
LMNA P02545 1/20 0.36
MAPK1 P28482 1/20 0.36
IL18 Q14116 1/20 0.36
ABCC3 O15438 1/20 0.35
ESR1 P03372 1/20 0.35
CYP1A2 P05177 1/20 0.35
PGR P06401 1/20 0.35
CHRM2 P08172 1/20 0.35
ABCB1 P08183 1/20 0.35
CYP3A4 P08684 1/20 0.35
ADRA2A P08913 1/20 0.35

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
SCHEMBL1232549 0.85 ALDH1A1 (0.38) PKMMAPTKMT2APOLBRAB9A
SCHEMBL20568243 0.81 PARP15 (0.43) PKMMAPTKMT2APOLBRAB9A
SCHEMBL16585049 0.81 ALDH1A1 (0.42) PKMMAPTKMT2APOLBRAB9A
SCHEMBL30427245 0.81 PARP15 (0.43) PKMMAPTKMT2APOLBRAB9A
SCHEMBL2181168 0.79 CHRNB2 (0.39) MAPTKMT2APGRALDH1A1
SCHEMBL1232129 0.77 FFAR1 (0.38) PKMMAPTKMT2APOLBRAB9A
SCHEMBL2180329 0.73 CHRNB2 (0.34) MAPTKMT2AABCB1ALDH1A1
SCHEMBL28049660 0.72 ALDH1A1 (0.43) PKMMAPTKMT2APOLBRAB9A
SCHEMBL20568246 0.72 ALDH1A1 (0.43) PKMMAPTKMT2APOLBRAB9A
SCHEMBL5936414 0.70 CYP3A4 (0.55) PKMMAPTKMT2APOLBRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130289000-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS INC (US) 2013-10-31 US disclosed
US-8470803-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2013-06-25 US disclosed
EP-2348863-A1 BORON-CONTAINING SMALL MOLECULES Anacor Pharmaceuticals, Inc. (US) 2011-08-03 EP disclosed
US-20110166103-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2011-07-07 US disclosed
WO-2010027975-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2010-03-11 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 (2 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-20110166103-A1 BORON-CONTAINING SMALL MOLECULES NFKBIA, BCL6B, TNF PKM 4141/4885MAPT 469/4885KMT2A 3788/4885
US-20130289000-A1 BORON-CONTAINING SMALL MOLECULES NFKBIA, BCL6B, TNF PKM 4141/4885MAPT 469/4885KMT2A 3788/4885

“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.