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SCHEMBL30485541

SCHEMBL30485541

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)O)C(=O)O

nearest known ligand 0.68

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ MAPK8 P45983 1/20 0.68
▸ MAPK9 P45984 1/20 0.68
▸ MAPK10 P53779 1/20 0.68
▸ KDM1A O60341 3/20 0.61
▸ KEAP1 Q14145 1/20 0.61
▸ NMUR2 Q9GZQ4 5/20 0.59
▸ NMUR1 Q9HB89 5/20 0.59
▸ EPHA2 P29317 2/20 0.59
▸ RAMP3 O60896 3/20 0.58
▸ CALCR P30988 3/20 0.58
▸ MAOB P27338 1/20 0.57
▸ KDM5A P29375 1/20 0.57
▸ KDM1B Q8NB78 1/20 0.57
▸ NPY1R P25929 1/20 0.54
▸ NPY2R P49146 1/20 0.54
▸ NPY4R P50391 1/20 0.54
▸ NPY5R Q15761 1/20 0.54
▸ TFPI P10646 2/20 0.54
▸ CXCR4 P61073 1/20 0.54

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
SCHEMBL30485546 0.96 MAPK8 (0.69) MAPK8MAPK9MAPK10KDM1AKEAP1
SCHEMBL30485544 0.90 NMUR2 (0.59) MAPK8MAPK9MAPK10KEAP1NMUR2
SCHEMBL30080584 0.89 MAPK8 (0.62) MAPK8MAPK9MAPK10KDM1ANMUR2
SCHEMBL31182865 0.89 MAPK8 (0.73) MAPK8MAPK9MAPK10KDM1AKEAP1
SCHEMBL1371717 0.88 KDM1A (0.71) MAPK8MAPK9MAPK10KDM1AKEAP1
SCHEMBL31182520 0.88 KDM1A (0.67) MAPK8MAPK9MAPK10KDM1ACALCR
SCHEMBL30906542 0.86 EPHA2 (0.64) MAPK8MAPK9MAPK10NMUR2NMUR1
SCHEMBL29949610 0.86 KDM1A (0.65) MAPK8MAPK9MAPK10KDM1ANMUR2
SCHEMBL30607401 0.86 NMUR2 (0.65) MAPK8MAPK9MAPK10NMUR2NMUR1
SCHEMBL30607414 0.86 MAPK8 (0.64) MAPK8MAPK9MAPK10KDM1AKEAP1

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
CN-109912709-B Preparation method of acid-sensitive ion channel inhibitor 北京大学深圳研究生院 2023-07-14 — — CN disclosed
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