SCHEMBL6239806

SCHEMBL6239806

CC(C)c1ccc(CN[C@@H](C)C(=O)O)cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 4/20 0.53
NPC1 O15118 3/20 0.53
ITGB1 P05556 3/20 0.53
ITGA5 P08648 3/20 0.53
MEN1 O00255 2/20 0.53
KMT2A Q03164 2/20 0.53
ALDH1A1 P00352 2/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
SMN1; SMN2 Q16637 2/20 0.50
ITGB3 P05106 2/20 0.46
ITGAV P06756 2/20 0.46
CNR2 P34972 1/20 0.44
PTGS1 P23219 3/20 0.43
PTGS2 P35354 3/20 0.43
LMNA P02545 2/20 0.43
CYP2C9 P11712 2/20 0.43
AKR1C3 P42330 2/20 0.43
CXCR1 P25024 2/20 0.43
CXCR2 P25025 2/20 0.43
ALB P02768 1/20 0.43

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
SCHEMBL6182184 0.86 TSHR (0.55) RAB9AITGB1ITGA5MEN1KMT2A
SCHEMBL6238643 0.84 SMN1; SMN2 (0.53) RAB9ANPC1ITGB1ITGA5MEN1
SCHEMBL3556483 0.83 SIGMAR1 (0.55) MEN1KMT2AALDH1A1L3MBTL1TSHR
SCHEMBL497817 0.83 SIGMAR1 (0.55) MEN1KMT2AALDH1A1L3MBTL1TSHR
SCHEMBL497818 0.83 SIGMAR1 (0.55) MEN1KMT2AALDH1A1L3MBTL1TSHR
SCHEMBL4997012 0.82 ITGB1 (0.53) ITGB1ITGA5ITGB3ITGAVCYP2C9
SCHEMBL28594958 0.82 MAPK1 (0.55) RAB9ANPC1ITGB1ITGA5MEN1
SCHEMBL6241638 0.82 MAPK1 (0.55) RAB9ANPC1ITGB1ITGA5MEN1
Hydrochloric Acid SCHEMBL29221566 0.81 SIGMAR1 (0.53) MEN1KMT2AALDH1A1L3MBTL1TSHR
Hydrochloric Acid SCHEMBL1026469 0.81 SIGMAR1 (0.53) MEN1KMT2AALDH1A1L3MBTL1TSHR

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
EP-1311259-B1 PHARMACEUTICAL COMPOSITION COMPRISING AN ESTER OF 5-AMINOLEVULINIC ACID AS PHOTOCHEMOTHERAPEUTIC AGENT AND A MUCOADHESIVE AGENT PHOTOCURE ASA (NO) 2005-06-15 EP claimed