SCHEMBL31052797

SCHEMBL31052797

CC(C)(C)CC[C@H](Nc1ccncn1)C(=O)O.CS(=O)(=O)O

nearest known ligand 0.42

Known targets — ChEMBL curated mechanism

ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KDR known ✓ P35968 1/20 0.32
▸ ITGAV P06756 3/20 0.42
▸ ITGA5 P08648 3/20 0.42
▸ ITGB6 P18564 3/20 0.42
▸ GRN P28799 3/20 0.38
▸ SORT1 Q99523 3/20 0.38
▸ CHRNB2 P17787 1/20 0.36
▸ CHRNB4 P30926 1/20 0.36
▸ CHRNA3 P32297 1/20 0.36
▸ CHRNA4 P43681 1/20 0.36
▸ ITGB1 P05556 1/20 0.35
▸ ITGA4 P13612 1/20 0.35
▸ LPAR1 Q92633 1/20 0.34
▸ IRAK4 Q9NWZ3 1/20 0.34
▸ EPHX2 P34913 1/20 0.33
▸ P2RX7 Q99572 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.32
▸ SCN1A P35498 1/20 0.32
▸ SCN5A Q14524 1/20 0.32
▸ SCN8A Q9UQD0 1/20 0.32

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
SCHEMBL31052893 0.95 ITGAV (0.44) ITGAVITGA5ITGB6GRNSORT1
SCHEMBL31052857 0.81 PSMB5 (0.39) GRNSORT1KDM4E
SCHEMBL31052905 0.80 GRN (0.41) ITGAVGRNSORT1ITGB1ITGA4
SCHEMBL31052773 0.78 GRN (0.46) GRNSORT1KDM4E
SCHEMBL29416422 0.77 SMN1; SMN2 (0.44) ITGAVITGA5ITGB6CHRNB2CHRNB4
SCHEMBL31052871 0.76 GRN (0.45) GRNSORT1KDM4E
SCHEMBL31052896 0.76 SORT1 (0.40) ITGAVITGA5ITGB6GRNSORT1
SCHEMBL31052861 0.76 GRN (0.42) GRNSORT1KDM4E
SCHEMBL29213395 0.75 GRN (0.40) ITGAVITGA5ITGB6GRNSORT1
SCHEMBL29213400 0.75 GRN (0.40) ITGAVITGA5ITGB6GRNSORT1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-4676914-A1 MODULATORS OF SORTILIN ACTIVITY Vesper Bio Aps (DK) 2026-01-14 — — EP disclosed
WO-2024184469-A1 MODULATORS OF SORTILIN ACTIVITY VESPER BIO APS (DK) 2024-09-12 — — WO disclosed
EP-4428121-A1 MODULATORS OF SORTILIN ACTIVITY Vesper Bio Aps (DK) 2024-09-11 — — EP disclosed
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