SCHEMBL10453531

SCHEMBL10453531

COC(=O)c1ccc(N=C(NCC2CCCCC2)SC)cc1

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.50
MEN1 O00255 3/20 0.50
MMP13 P45452 1/20 0.44
NPC1 O15118 3/20 0.43
SMN1; SMN2 Q16637 3/20 0.43
ALDH1A1 P00352 2/20 0.43
EPHX2 P34913 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
TDP1 Q9NUW8 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
RAB9A P51151 2/20 0.41
MAPT P10636 1/20 0.41
MLYCD O95822 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
METAP2 P50579 1/20 0.41
EPHX1 P07099 1/20 0.40

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
SCHEMBL10453530 1.00 KMT2A (0.50) KMT2AMEN1MMP13NPC1SMN1; SMN2
SCHEMBL10453680 0.81 SMN1; SMN2 (0.44) KMT2AMEN1NPC1SMN1; SMN2ALDH1A1
SCHEMBL10453682 0.81 SMN1; SMN2 (0.44) KMT2AMEN1NPC1SMN1; SMN2ALDH1A1
SCHEMBL10453672 0.81 EPHX1 (0.50) KMT2ANPC1SMN1; SMN2ALDH1A1L3MBTL1
SCHEMBL10453673 0.81 EPHX1 (0.50) KMT2ANPC1SMN1; SMN2ALDH1A1L3MBTL1
SCHEMBL10453364 0.79 KMT2A (0.46) KMT2AMEN1MMP13NPC1SMN1; SMN2
SCHEMBL10453691 0.79 ALDH1A1 (0.55) KMT2AMEN1NPC1ALDH1A1L3MBTL1
SCHEMBL10453692 0.79 ALDH1A1 (0.55) KMT2AMEN1NPC1ALDH1A1L3MBTL1
SCHEMBL9527772 0.78 NOS3 (0.40) KMT2AMEN1NPC1ALDH1A1EPHX2
SCHEMBL9527770 0.78 NOS3 (0.40) KMT2AMEN1NPC1ALDH1A1EPHX2

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-4921939-A GUANIDINE AND AMIDINE COMPOUNDS CONTAINING ACID GROUPS UNIVERSITE CLAUDE BERNARD -LYON 1 (FR) 1990-05-01 US disclosed
EP-0241395-A2 Sweeteners derived from n-phenylguanidinoacetic and n-phenylethananamidinacetic acids, and compositions containing such sweeteners UNIVERSITE CLAUDE BERNARD - LYON 1 (FR) 1987-10-14 EP disclosed