SCHEMBL4489156

SCHEMBL4489156

CC(C)c1c(C#Cc2ccccc2)[nH]c(C=O)c1C(=O)O

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 3/20 0.37
RAB9A P51151 2/20 0.33
NPC1 O15118 1/20 0.33
ALDH1A1 P00352 1/20 0.33
DHODH Q02127 1/20 0.33
LDHA P00338 1/20 0.33
LDHB P07195 1/20 0.33
HNF4A P41235 1/20 0.33
CAPN1 P07384 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
GRM5 P41594 1/20 0.32
APP P05067 1/20 0.32
MMP2 P08253 1/20 0.32
MMP9 P14780 1/20 0.32
MMP12 P39900 1/20 0.32
MMP14 P50281 1/20 0.32
MMP15 P51511 1/20 0.32
MMP16 P51512 1/20 0.32
MMP26 Q9NRE1 1/20 0.32
ATM Q13315 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
SCHEMBL4495537 0.83 ERN1 (0.39) FFAR1GRM5
SCHEMBL4482502 0.81 FLT4 (0.30) RAB9AALDH1A1
SCHEMBL4490395 0.77
SCHEMBL4505401 0.75 ALDH1A1 (0.30) ALDH1A1
SCHEMBL4494939 0.75
SCHEMBL4491011 0.75 SMN1; SMN2 (0.44) RAB9ANPC1ALDH1A1LDHALDHB
SCHEMBL4497337 0.74
SCHEMBL4486266 0.73 ALDH1A1 (0.33) ALDH1A1L3MBTL1
SCHEMBL4489148 0.70 ALDH1A1 (0.46) RAB9ANPC1ALDH1A1NPSR1TDP1
SCHEMBL4480914 0.69 LDHA (0.33) ALDH1A1LDHALDHB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7504429-B2 Tyrosine kinase inhibitors MERCK & CO., INC. (US) 2009-03-17 US claimed