SCHEMBL727844

SCHEMBL727844

CC1=C(C)C(C)C([Ti](C)(C)NC(=O)C2CCCCCCCCCCC2)=C1C

nearest known ligand 0.37

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
KMT2A Q03164 2/20 0.36
MEN1 O00255 1/20 0.36
LMNA P02545 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
RAB9A P51151 2/20 0.35
NPC1 O15118 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
P2RX7 Q99572 2/20 0.35
GAA P10253 1/20 0.35
TSHR P16473 2/20 0.34
MAPK1 P28482 2/20 0.34
CYP3A4 P08684 1/20 0.34
PTPN1 P18031 1/20 0.33
HPGD P15428 1/20 0.33
ALDH1A1 P00352 1/20 0.33

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
SCHEMBL6469289 0.99 HDAC8 (0.36) HDAC8HDAC6KMT2AMEN1LMNA
SCHEMBL7622820 0.99 HDAC8 (0.36) HDAC8HDAC6KMT2AMEN1LMNA
SCHEMBL5968790 0.87
SCHEMBL5968791 0.87
SCHEMBL5968778 0.84 HPGD (0.37) HDAC8HDAC6LMNARAB9ASMN1; SMN2
SCHEMBL5969036 0.84 HPGD (0.37) HDAC8HDAC6LMNARAB9ASMN1; SMN2
SCHEMBL7246533 0.75 P2RX7 (0.38) KMT2ALMNANPSR1RAB9ASMN1; SMN2
SCHEMBL7924767 0.72 ALDH1A1 (0.33) KMT2ARAB9ANPC1SMN1; SMN2TSHR
SCHEMBL8073123 0.69 KMT2A (0.40) HDAC8HDAC6KMT2AMEN1LMNA
SCHEMBL8168259 0.69 HDAC8 (0.38) HDAC8HDAC6KMT2AMEN1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4722287-B2 2011-07-13 JP claimed
EP-1056752-A1 CATALYST ACTIVATORS COMPRISING EXPANDED ANIONS THE DOW CHEMICAL COMPANY (US) 2000-12-06 EP claimed
WO-1999042467-A1 CATALYST ACTIVATORS COMPRISING EXPANDED ANIONS THE DOW CHEMICAL COMPANY (US) 1999-08-26 WO claimed