SCHEMBL31052913

SCHEMBL31052913

CC(C)(C)CC[C@H](Nc1ncnc2ccccc12)C(=O)O.CS(=O)(=O)O

nearest known ligand 0.67

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
▸ EGFR known ✓ P00533 1/20 0.40
▸ ITGB1 P05556 1/20 0.51
▸ ITGA4 P13612 1/20 0.51
▸ ALDH1A1 P00352 3/20 0.47
▸ NPSR1 Q6W5P4 2/20 0.47
▸ PRNP P04156 1/20 0.47
▸ TSHR P16473 1/20 0.47
▸ MAPK10 P53779 1/20 0.47
▸ RXFP1 Q9HBX9 1/20 0.47
▸ GALR3 O60755 2/20 0.46
▸ NR2F2 P24468 2/20 0.46
▸ CYP1A2 P05177 1/20 0.45
▸ LMNA P02545 2/20 0.43
▸ ITGAV P06756 3/20 0.43
▸ ITGB6 P18564 3/20 0.43
▸ PKM P14618 1/20 0.43
▸ ADORA3 P0DMS8 1/20 0.43
▸ KDM4E B2RXH2 1/20 0.42
▸ GAA P10253 1/20 0.42
▸ KMT2A Q03164 1/20 0.42

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
SCHEMBL31052848 0.95 ITGB1 (0.54) ITGB1ITGA4ALDH1A1NPSR1PRNP
SCHEMBL31052774 0.80 EGFR (0.44) ITGB1ITGA4ALDH1A1NPSR1PRNP
SCHEMBL29416420 0.80 ALDH1A1 (0.64) ITGB1ITGA4ALDH1A1NPSR1PRNP
SCHEMBL1516426 0.80 ALDH1A1 (0.64) ITGB1ITGA4ALDH1A1NPSR1PRNP
SCHEMBL30587068 0.80 ALDH1A1 (0.64) ITGB1ITGA4ALDH1A1NPSR1PRNP
SCHEMBL31052849 0.79 ALDH1A1 (0.52) ITGB1ITGA4ALDH1A1NPSR1PRNP
SCHEMBL31052788 0.79 RPS6KB1 (0.43) ALDH1A1NPSR1PRNPTSHRMAPK10
SCHEMBL14285630 0.78 ITGB1 (0.53) ITGB1ITGA4ALDH1A1NPSR1PRNP
SCHEMBL31052926 0.77 GRN (0.44) ITGB1ITGA4ALDH1A1TSHRITGAV
SCHEMBL31052883 0.77 GRN (0.44) ITGB1ITGA4ALDH1A1TSHRITGAV

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
Send feedback