SCHEMBL26989714

SCHEMBL26989714

CC(=O)NCCc1c(Br)[nH]c2ccc(OC(C)=O)cc12

nearest known ligand 0.80

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 15/20 0.80
MTNR1B P49286 15/20 0.80
NQO2 P16083 3/20 0.60
CYP1A2 P05177 2/20 0.60
CYP3A4 P08684 2/20 0.60
CYP2D6 P10635 2/20 0.60
CYP2C9 P11712 2/20 0.60
CYP2C19 P33261 2/20 0.60
TSHR P16473 1/20 0.60
KDM4E B2RXH2 2/20 0.58
ALDH1A1 P00352 2/20 0.58
HPGD P15428 2/20 0.58
HSD17B10 Q99714 2/20 0.58
POLB P06746 1/20 0.58
MDM2 Q00987 1/20 0.58

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
SCHEMBL1311849 0.89 MTNR1A (1.00) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL31543690 0.83 MTNR1A (0.72) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL26989688 0.81 MTNR1A (0.80) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL6765219 0.79 NQO2 (0.76) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL9667084 0.78 MTNR1A (0.65) MTNR1AMTNR1BCYP1A2CYP3A4CYP2C9
SCHEMBL9326663 0.77 MTNR1A (0.81) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL30630419 0.77 MTNR1A (0.81) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL26989162 0.76 MTNR1A (0.80) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL14175652 0.76 MTNR1A (0.76) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL31530480 0.76 MTNR1A (0.78) MTNR1AMTNR1BNQO2CYP1A2CYP3A4

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
WO-2024008341-A1 SEROTONIN ANALOGUES FOR USE IN TREATING METALLOPTOSIS-ASSOCIATED DISORDERS INSTITUT CURIE (FR) 2024-01-11 WO disclosed