SCHEMBL29636644

SCHEMBL29636644

NCCC(N)c1cc(C2CCNCC2)nc2ccccc12

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.42
MEN1 O00255 2/20 0.42
POLB P06746 1/20 0.41
HRH4 Q9H3N8 1/20 0.39
ALDH1A1 P00352 1/20 0.36
HPGD P15428 1/20 0.36
HTT P42858 1/20 0.36
ILK Q13418 1/20 0.36
SLC18A3 Q16572 1/20 0.36
SIGMAR1 Q99720 1/20 0.36
ACP1 P24666 1/20 0.35
MAOB P27338 1/20 0.35
HTR6 P50406 1/20 0.35
BCHE P06276 1/20 0.35
ACHE P22303 1/20 0.35
NCF1 P14598 1/20 0.34
CYP1A2 P05177 5/20 0.34
HSD17B10 Q99714 1/20 0.34
CLK4 Q9HAZ1 1/20 0.34
HTR4 Q13639 1/20 0.34

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
SCHEMBL28967174 1.00 KMT2A (0.42) KMT2AMEN1POLBHRH4ALDH1A1
SCHEMBL23015138 0.84 DHODH (0.45) KMT2AMEN1ALDH1A1HPGDSLC18A3
SCHEMBL29636642 0.84 DHODH (0.45) KMT2AMEN1ALDH1A1HPGDSLC18A3
SCHEMBL30998387 0.76 HRH4 (0.50) KMT2AMEN1POLBHRH4ALDH1A1
SCHEMBL23015213 0.76 MET (0.48) CYP1A2CYP2C19CYP3A4
SCHEMBL29636634 0.76 MET (0.48) CYP1A2CYP2C19CYP3A4
Hydrochloric Acid SCHEMBL29862942 0.75 KMT2A (0.49) KMT2AMEN1POLBHRH4ALDH1A1
SCHEMBL23015130 0.74 ACP1 (0.49) ACP1
SCHEMBL29636724 0.74 ACP1 (0.49) ACP1
SCHEMBL23015298 0.73 SIGMAR1 (0.40) ALDH1A1HTTSIGMAR1MAOBHTR6

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
EP-4017492-A1 MOLECULES THAT BIND TO TDP-43 FOR THE TREATMENT OF AMYOTROPHIC LATERAL SCLEROSIS AND RELATED DISORDERS Biohaven Therapeutics Ltd. (US) 2022-06-29 EP claimed