SCHEMBL31167553

SCHEMBL31167553

COC(=O)Nc1cc(Br)ccc1C#N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 2/20 0.44
AAK1 Q2M2I8 2/20 0.43
ALDH1A1 P00352 6/20 0.43
GAA P10253 5/20 0.43
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
RAB9A P51151 2/20 0.43
NPSR1 Q6W5P4 2/20 0.43
PKM P14618 2/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
ALOX15 P16050 1/20 0.43
TSHR P16473 1/20 0.43
LMNA P02545 1/20 0.43
THRB P10828 1/20 0.43
BLM P54132 1/20 0.43
BTK Q06187 1/20 0.43
PLK3 Q9H4B4 1/20 0.43
KDM4E B2RXH2 1/20 0.41

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
SCHEMBL31167557 1.00 HPGD (0.44) HPGDAAK1ALDH1A1GAAMEN1
SCHEMBL406327 0.88 HPGD (0.47) HPGDAAK1ALDH1A1GAAMEN1
SCHEMBL29649018 0.85 NLRP3 (0.55) HPGDAAK1ALDH1A1GAARAB9A
SCHEMBL23750713 0.85 AAK1 (0.56) AAK1ALDH1A1GAAMEN1KMT2A
SCHEMBL22987921 0.85 NLRP3 (0.55) HPGDAAK1ALDH1A1GAARAB9A
SCHEMBL28485544 0.84 ALDH1A1 (0.50) HPGDALDH1A1GAAMEN1KMT2A
SCHEMBL404755 0.84 HPGD (0.64) HPGDALDH1A1GAAMEN1KMT2A
SCHEMBL404741 0.81 POLB (0.44) HPGDALDH1A1GAAMEN1KMT2A
SCHEMBL405736 0.81 ALDH1A1 (0.55) HPGDALDH1A1GAAMEN1KMT2A
SCHEMBL4298397 0.81 ALDH1A1 (0.50) HPGDALDH1A1GAAMEN1KMT2A

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-2024240086-A1 COMPOUND FOR REGULATING AND CONTROLLING 15-PGDH ACTIVITY AND PREPARATION METHOD THEREFOR 成都倍特药业股份有限公司 2024-11-28 WO disclosed