SCHEMBL4531503

SCHEMBL4531503

O=C(O)CCSCCOCCc1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 1/20 0.57
KEAP1 Q14145 1/20 0.52
FFAR1 O14842 6/20 0.50
HDAC3 O15379 1/20 0.49
MAPK1 P28482 1/20 0.49
ADRA1A P35348 1/20 0.49
HDAC4 P56524 1/20 0.49
SLC6A3 Q01959 1/20 0.49
HDAC1 Q13547 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
HDAC7 Q8WUI4 1/20 0.49
HDAC2 Q92769 1/20 0.49
HDAC10 Q969S8 1/20 0.49
HDAC11 Q96DB2 1/20 0.49
HDAC8 Q9BY41 1/20 0.49
HDAC6 Q9UBN7 1/20 0.49
HDAC9 Q9UKV0 1/20 0.49
HDAC5 Q9UQL6 1/20 0.49
TDP1 Q9NUW8 2/20 0.46
MAPT P10636 1/20 0.46

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
SCHEMBL9260063 0.84 CYP2C19 (0.71) CYP2C19KEAP1FFAR1HDAC3MAPK1
SCHEMBL3584403 0.83 KEAP1 (0.63) KEAP1FFAR1HDAC3MAPK1ADRA1A
SCHEMBL709052 0.80 HDAC3 (0.66) KEAP1FFAR1HDAC3MAPK1ADRA1A
SCHEMBL4517490 0.79 TDP1 (0.44) CYP2C19MAPK1SMN1; SMN2TDP1LMNA
SCHEMBL4514440 0.77 ADRB2 (0.41) CYP2C19MAPK1SMN1; SMN2TDP1HSD17B10
SCHEMBL7843032 0.77 MAPT (0.68) KEAP1FFAR1HDAC3MAPK1ADRA1A
SCHEMBL1007091 0.77 MAPT (0.68) KEAP1FFAR1HDAC3MAPK1ADRA1A
SCHEMBL8527471 0.76 MMP12 (0.58) KEAP1FFAR1HDAC3MAPK1ADRA1A
Acetone SCHEMBL27310709 0.75 ALDH1A1 (0.57) KEAP1FFAR1MAPK1SMN1; SMN2TDP1
SCHEMBL5641034 0.75 PLA2G4B (0.59) CYP2C19FFAR1MAPK1TDP1MAPT

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 9 patents. 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
CN-101300239-A 7- (2-amino-1-hydroxy-ethyl) -4-hydroxybenzothiazol-2 (3H) -one derivatives as beta 2 adrenoreceptor agonists ASTRAZENECA AB (SE) 2008-11-05 CN disclosed
EP-1937656-A1 7-(2-AMINO-1-HYDROXY-ETHYL)-4-HYDROXYBENZOTHIAZOL-2(3H)-ONE-DERIVATIVES AS BETA 2 ADRENOCEPTOR AGONISTS AstraZeneca AB (SE) 2008-07-02 EP disclosed
WO-2007027134-A1 7-(2-AMINO-1-HYDROXY-ETHYL)-4-HYDROXYBENZOTHIAZOL-2(3H)-ONE-DERIVATIVES AS β2 ADRENOCEPTOR AGONISTS ASTRAZENECA AB (SE) 2007-03-08 WO disclosed
EP-0649418-B1 7-(2-AMINOETHYL)-BENZOTHIAZOLONES ASTRA PHARMA PROD (GB) 1998-10-28 EP disclosed
US-5763465-A 7-(2-aminoethyl) benzothiazolones ASTRA PHARMACEUTICALS LIMITED (GB) 1998-06-09 US disclosed
US-5648370-A 7-(2-aminoethyl) benzothiazolones ASTRA PHARMACEUTICALS LIMITED (GB) 1997-07-15 US disclosed
EP-0649418-A1 7-(2-AMINOETHYL)-BENZOTHIAZOLONES Astra Pharmaceuticals Limited (GB) 1995-04-26 EP disclosed
WO-1993024473-A1 7-(2-AMINOETHYL)-BENZOTHIAZOLONES FISONS PLC (GB) 1993-12-09 WO 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 CYP2C19 540/4885KEAP1 969/4885FFAR1 362/4885

“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.