Butane

Butane

SCHEMBL20514296

CC(C)(C)c1ccc(OC(=O)O)c(OC(=O)O)c1.CCCC

nearest known ligand 0.48

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 1/20 0.48
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA9 Q16790 1/20 0.42
RXRA P19793 1/20 0.42
RXRB P28702 1/20 0.42
RXRG P48443 1/20 0.42
MRGPRX4 Q96LA9 1/20 0.41
SMN1; SMN2 Q16637 4/20 0.40
KDM4E B2RXH2 2/20 0.40
GAA P10253 2/20 0.40
HDAC3 O15379 2/20 0.39
HDAC1 Q13547 2/20 0.39
HDAC2 Q92769 2/20 0.39
HSP90AA1 P07900 1/20 0.39
HSP90AB1 P08238 1/20 0.39
HDAC8 Q9BY41 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
NR1H4 Q96RI1 1/20 0.39
MAPT P10636 2/20 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
Biphenyl SCHEMBL20514294 0.85 RXRA (0.46) CYP2C19CA1CA2CA9RXRA
SCHEMBL6742327 0.82 ALOX15 (0.57) CYP2C19CA1CA2CA9RXRA
SCHEMBL15548764 0.81 ALOX15 (0.55) CYP2C19CA1CA2CA9RXRA
SCHEMBL15547801 0.80 ALOX15 (0.55) CYP2C19CA1CA2CA9SMN1; SMN2
SCHEMBL8910744 0.79 TDP1 (0.52) CYP2C19CA1CA2CA9RXRA
SCHEMBL29551930 0.79 APEX1 (0.50) CYP2C19CA1CA2CA9RXRA
SCHEMBL17953132 0.79 KDM4E (0.55) CYP2C19CA1CA2CA9KDM4E
SCHEMBL15558933 0.78 ALOX15 (0.60) CYP2C19SMN1; SMN2KDM4EHDAC3HDAC1
Butane SCHEMBL1977944 0.78 CD69 (0.38) CYP2C19RXRARXRBRXRGMRGPRX4
SCHEMBL17092972 0.78 HSP90AA1 (0.50) CYP2C19CA1CA2CA9SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190023820-A1 METHOD FOR PRODUCING CATALYST FOR OLEFIN POLYMERIZATION TOHO TITANIUM CO., LTD. (JP) 2019-01-24 US disclosed
EP-3381952-A1 METHOD FOR PRODUCING CATALYST FOR POLYMERIZATION OF OLEFINS Toho Titanium Co., Ltd. (JP) 2018-10-03 EP disclosed