SCHEMBL31126368

SCHEMBL31126368

CC(C)NC[C@@H](O)COc1ccc(C=O)cc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS1 P23219 1/20 0.68
▸ SLC6A2 P23975 1/20 0.68
▸ CYP2D6 P10635 3/20 0.66
▸ ADRB2 P07550 3/20 0.66
▸ ADRB1 P08588 3/20 0.66
▸ ADRB3 P13945 2/20 0.66
▸ MAPT P10636 1/20 0.65
▸ CYP1A2 P05177 2/20 0.63
▸ TSHR P16473 2/20 0.63
▸ OPRK1 P41145 1/20 0.63
▸ MEN1 O00255 1/20 0.63
▸ ALOX15 P16050 1/20 0.63
▸ CYP2C19 P33261 1/20 0.63
▸ KMT2A Q03164 1/20 0.63
▸ LMNA P02545 2/20 0.61
▸ TDP1 Q9NUW8 2/20 0.61
▸ CNR1 P21554 1/20 0.61
▸ ADRA1D P25100 1/20 0.61
▸ ADRA1A P35348 1/20 0.61
▸ ADRA1B P35368 1/20 0.61

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
SCHEMBL5317103 1.00 PTGS1 (0.68) PTGS1SLC6A2CYP2D6ADRB2ADRB1
Hydrochloric Acid SCHEMBL31111430 0.99 MAPT (0.68) PTGS1SLC6A2CYP2D6ADRB2ADRB1
SCHEMBL28412321 0.83 PTGS1 (0.74) PTGS1SLC6A2CYP2D6ADRB2ADRB1
SCHEMBL10694902 0.82 ALDH1A1 (0.62) MAPTCYP1A2KMT2ALMNAKDM4E
SCHEMBL7946116 0.81 PTGS1 (0.77) PTGS1SLC6A2CYP2D6ADRB2ADRB1
Prenalterol SCHEMBL249753 0.81 PTGS1 (1.00) PTGS1SLC6A2CYP2D6ADRB2ADRB1
Prenalterol SCHEMBL10816429 0.81 PTGS1 (1.00) PTGS1SLC6A2CYP2D6ADRB2ADRB1
SCHEMBL22639751 0.81 PTGS1 (0.77) PTGS1SLC6A2CYP2D6ADRB2ADRB1
Prenalterol SCHEMBL10788435 0.81 PTGS1 (1.00) PTGS1SLC6A2CYP2D6ADRB2ADRB1
SCHEMBL10551178 0.81 ADRB2 (0.67) CYP2D6ADRB2ADRB1ADRB3MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-118655253-B Disposable detection method for bisoprolol hydrochlorothiazide tablet related substances 北京华素制药股份有限公司 2024-11-12 — — CN claimed
CN-118655253-A Disposable detection method for bisoprolol hydrochlorothiazide tablet related substances 北京华素制药股份有限公司 2024-09-17 — — CN claimed
CN-118655253-B Disposable detection method for bisoprolol hydrochlorothiazide tablet related substances 北京华素制药股份有限公司 2024-11-12 — — CN disclosed
CN-118655253-A Disposable detection method for bisoprolol hydrochlorothiazide tablet related substances 北京华素制药股份有限公司 2024-09-17 — — CN disclosed
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