SCHEMBL564810

SCHEMBL564810

CC(C)COc1ncccc1C#N

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAP3K7 O43318 1/20 0.47
TAB1 Q15750 1/20 0.47
HPGD P15428 6/20 0.43
ALDH1A1 P00352 5/20 0.43
SMN1; SMN2 Q16637 3/20 0.42
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
POLB P06746 1/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
CYP1A2 P05177 2/20 0.42
CYP2D6 P10635 2/20 0.42
CYP2C9 P11712 2/20 0.42
CYP2C19 P33261 2/20 0.42
TDP1 Q9NUW8 1/20 0.42
KDM4E B2RXH2 2/20 0.40
SSTR4 P31391 1/20 0.40
GAA P10253 1/20 0.40
CYP3A4 P08684 1/20 0.39
XDH P47989 2/20 0.39
AAK1 Q2M2I8 1/20 0.38

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
SCHEMBL29744920 0.83 MBOAT4 (0.40) HPGDALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL249966 0.81 L3MBTL1 (0.49) HPGDALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL365308 0.79 HPGD (0.45) HPGDALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL30587832 0.79 HPGD (0.45) HPGDALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL564714 0.78 HPGD (0.43) HPGDALDH1A1SMN1; SMN2NPC1RAB9A
Hydrochloric Acid SCHEMBL11510919 0.78 ADRB2 (0.50) ALDH1A1SMN1; SMN2CYP2D6TDP1
Hydrochloric Acid SCHEMBL11510916 0.78 ADRB2 (0.50) ALDH1A1SMN1; SMN2CYP2D6TDP1
SCHEMBL3660182 0.77 NPC1 (0.41) HPGDALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL29530525 0.77 GRM5 (0.49) HPGDALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL564719 0.77 GRM5 (0.49) HPGDALDH1A1SMN1; SMN2NPC1RAB9A

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 6 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

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 MAP3K7 2143/4885TAB1 649/4885HPGD 2037/4885
US-20120035132-A1 BORON-CONTAINING SMALL MOLECULES BTD, BCL6B, BBOX1 MAP3K7 2143/4885TAB1 649/4885HPGD 2037/4885
US-20150376210-A1 BORON-CONTAINING SMALL MOLECULES BTD, BCL6B, BBOX1 MAP3K7 2143/4885TAB1 649/4885HPGD 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.