SCHEMBL4514641

SCHEMBL4514641

O=CCCSCCOCCc1cccc2ccccc12

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 2/20 0.46
ADRB1 P08588 2/20 0.46
DRD2 P14416 1/20 0.46
CYP1A2 P05177 3/20 0.41
CYP2C9 P11712 2/20 0.41
CYP2C19 P33261 2/20 0.41
CASP1 P29466 1/20 0.38
ALDH1A1 P00352 2/20 0.37
FFAR4 Q5NUL3 1/20 0.37
CYP2D6 P10635 1/20 0.37
HPGD P15428 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
DAO P14920 1/20 0.37
MTNR1A P48039 2/20 0.37
NQO2 P16083 1/20 0.37
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
TDP1 Q9NUW8 2/20 0.36
KDM4E B2RXH2 1/20 0.36

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
SCHEMBL6711225 0.86 MTNR1A (0.43) ADRB2ADRB1CYP1A2CYP2C9CYP2C19
SCHEMBL4528236 0.84 MTNR1A (0.42) ADRB2ADRB1CYP1A2CYP2C9CYP2C19
SCHEMBL4524066 0.82 CYP1A2 (0.45) ADRB2ADRB1DRD2CYP1A2CYP2C9
SCHEMBL4510996 0.80 ADRB2 (0.46) ADRB2ADRB1DRD2CYP1A2CYP2C9
SCHEMBL586305 0.79 CYP1A2 (0.52) CYP1A2CYP2C9CYP2C19CYP2D6DAO
SCHEMBL7785578 0.77 CDYL (0.46) ADRB2ADRB1DRD2CYP1A2CYP2C19
SCHEMBL4514440 0.77 ADRB2 (0.41) ADRB2ADRB1DRD2CYP1A2CYP2C9
SCHEMBL4595830 0.76 ADRB2 (0.39) ADRB2ADRB1DRD2CYP1A2CYP2C9
SCHEMBL4589153 0.76 RAB9A (0.39) CYP1A2RAB9ATDP1KDM4E
SCHEMBL143458 0.76 MTNR1A (0.49) CYP1A2CYP2C9CYP2C19ALDH1A1CYP2D6

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
US-20090221653-A1 7-(2-amino-1-hydroxy-ethyl)-4-hydroxybenzothiazol-2(3H)-one-derivatives as beta2 adrenoreceptor agonists ASTRAZENECA AB (SE) 2009-09-03 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090221653-A1 7-(2-amino-1-hydroxy-ethyl)-4-hydroxybenzothiazol-2(3H)-one-derivatives as beta2 adrenoreceptor agonists ADRB2, ADRB1, ADRA2C ADRB2 1/4885ADRB1 2/4885DRD2 224/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.