SCHEMBL7361743

SCHEMBL7361743

NC(=O)CC[C@@H]1CC1c1cccc([N+](=O)[O-])c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SLC9A1 P19634 1/20 0.56
▸ TSHR P16473 5/20 0.44
▸ LMNA P02545 3/20 0.43
▸ CACNA1F O60840 2/20 0.43
▸ CACNA1D Q01668 2/20 0.43
▸ CACNA1S Q13698 2/20 0.43
▸ CACNA1C Q13936 2/20 0.43
▸ ADORA3 P0DMS8 1/20 0.43
▸ ALDH1A1 P00352 2/20 0.42
▸ ALOX15 P16050 1/20 0.42
▸ KDM1A O60341 2/20 0.42
▸ MAOA P21397 1/20 0.42
▸ MAOB P27338 1/20 0.42
▸ TP53 P04637 1/20 0.41
▸ MAPT P10636 3/20 0.41
▸ HIF1A Q16665 3/20 0.40
▸ MEN1 O00255 2/20 0.40
▸ CYP1A2 P05177 2/20 0.40
▸ CYP3A4 P08684 2/20 0.40
▸ CYP2C9 P11712 2/20 0.40

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
SCHEMBL7972729 0.80 ALOX5 (0.61) SLC9A1TSHRLMNACACNA1FCACNA1D
SCHEMBL7972732 0.80 ALOX5 (0.61) SLC9A1TSHRLMNACACNA1FCACNA1D
SCHEMBL28113532 0.78 SLC9A1 (0.50) SLC9A1TSHRLMNAALDH1A1ALOX15
SCHEMBL28113530 0.78 SLC9A1 (0.50) SLC9A1TSHRLMNAALDH1A1ALOX15
SCHEMBL5778769 0.77 SLC9A1 (0.74) SLC9A1TSHRLMNACACNA1FCACNA1D
SCHEMBL31406299 0.76 SLC9A1 (0.64) SLC9A1TSHRLMNACACNA1FCACNA1D
SCHEMBL7090504 0.74 SLC9A1 (0.58) SLC9A1TSHRLMNAALDH1A1KDM1A
SCHEMBL7864292 0.74 SLC9A1 (0.58) SLC9A1TSHRLMNAALDH1A1KDM1A
SCHEMBL7090505 0.74 SLC9A1 (0.58) SLC9A1TSHRLMNAALDH1A1KDM1A
SCHEMBL5774969 0.73 SLC9A1 (0.68) SLC9A1TSHRLMNAALDH1A1ALOX15

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
EP-0682663-B1 4-HYDROXY-BENZOPYRAN-2-ONES AND 4-HYDROXY-CYCLOALKYL B]PYRAN-2-ONES USEFUL TO TREAT RETROVIRAL INFECTIONS UPJOHN CO (US) 2001-04-18 — — EP disclosed
US-5686486-A 4-hydroxy-benzopyran-2-ones and 4-hydroxy-cycloalkyl b!pyran-2-ones useful to treat retroviral infections PHARMACIA & UPJOHN COMPANY (US) 1997-11-11 — — US disclosed
EP-0682663-A1 4-HYDROXY-BENZOPYRAN-2-ONES AND 4-HYDROXY-CYCLOALKYL B]PYRAN-2-ONES USEFUL TO TREAT RETROVIRAL INFECTIONS PHARMACIA & UPJOHN COMPANY (US) 1995-11-22 — — EP disclosed
WO-1994018188-A1 4-HYDROXY-BENZOPYRAN-2-ONES AND 4-HYDROXY-CYCLOALKYL[B]PYRAN-2-ONES USEFUL TO TREAT RETROVIRAL INFECTIONS THE UPJOHN COMPANY (US) 1994-08-18 — — WO disclosed
Send feedback