SCHEMBL10453532

SCHEMBL10453532

COC(=O)c1ccc(NC(=NCC2CCCCC2)SC)cc1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAP2K1 Q02750 1/20 0.55
NPC1 O15118 2/20 0.53
EPHX2 P34913 2/20 0.53
ALDH1A1 P00352 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.53
MEN1 O00255 5/20 0.51
KMT2A Q03164 5/20 0.51
CYP2C19 P33261 2/20 0.51
CYP1A2 P05177 1/20 0.51
CYP2D6 P10635 1/20 0.51
CYP2C9 P11712 1/20 0.51
MAPK1 P28482 1/20 0.47
METAP2 P50579 1/20 0.46
MAPT P10636 1/20 0.46
HPGD P15428 1/20 0.45
RAB9A P51151 1/20 0.45
GLA P06280 1/20 0.44
ATM Q13315 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
NAMPT P43490 1/20 0.43

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
SCHEMBL10453683 0.81 MAP2K1 (0.48) MAP2K1NPC1EPHX2ALDH1A1SMN1; SMN2
SCHEMBL10453674 0.80 EPHX2 (0.50) EPHX2SMN1; SMN2MEN1KMT2AHPGD
SCHEMBL10453693 0.78 EPHX1 (0.50) MAP2K1NPC1ALDH1A1SMN1; SMN2MEN1
SCHEMBL9527776 0.78 EPHX1 (0.47) MAP2K1NPC1MEN1KMT2ARAB9A
SCHEMBL15376425 0.75 EPHX2 (0.70) NPC1EPHX2ALDH1A1SMN1; SMN2MEN1
SCHEMBL10453530 0.75 KMT2A (0.50) NPC1EPHX2ALDH1A1SMN1; SMN2MEN1
SCHEMBL10453531 0.75 KMT2A (0.50) NPC1EPHX2ALDH1A1SMN1; SMN2MEN1
SCHEMBL11328254 0.73 EPHX2 (0.34) MAP2K1EPHX2ALDH1A1KMT2ACYP2D6
SCHEMBL694044 0.72 MAPT (0.74) NPC1EPHX2ALDH1A1SMN1; SMN2MEN1
SCHEMBL2650184 0.70 MAPT (0.71) NPC1EPHX2ALDH1A1SMN1; SMN2MEN1

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