SCHEMBL7476967

SCHEMBL7476967

CN(C(=O)OC(C)(C)C)c1c(C(=O)O)cccc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.50
ALDH1A1 P00352 4/20 0.40
KDM4E B2RXH2 3/20 0.40
MAPT P10636 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
MEN1 O00255 1/20 0.40
GAA P10253 1/20 0.40
KMT2A Q03164 1/20 0.40
GLA P06280 1/20 0.40
NPSR1 Q6W5P4 1/20 0.37
DNA2 P51530 1/20 0.37
CASP6 P55212 1/20 0.37
CTDSP1 Q9GZU7 1/20 0.37
HTT P42858 1/20 0.36
AKR1C3 P42330 2/20 0.36
AKR1C2 P52895 2/20 0.36
AKR1B10 O60218 1/20 0.36
AKR1B1 P15121 1/20 0.36
AKR1C4 P17516 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
SCHEMBL7754358 0.88 TSHR (0.51) TSHRALDH1A1KDM4EMAPTTDP1
SCHEMBL7757421 0.85 TSHR (0.48) TSHRALDH1A1KDM4EMAPTTDP1
SCHEMBL7480695 0.84 ALDH1A1 (0.45) TSHRALDH1A1MAPTL3MBTL1MEN1
SCHEMBL31720604 0.84 TDP1 (0.46) TSHRALDH1A1KDM4EMAPTTDP1
SCHEMBL23540991 0.83 NPSR1 (0.38) TSHRALDH1A1MAPTTDP1L3MBTL1
SCHEMBL30936632 0.83 NPSR1 (0.38) TSHRALDH1A1TDP1L3MBTL1MEN1
SCHEMBL30936620 0.83 ALDH1A1 (0.44) ALDH1A1MAPTTDP1L3MBTL1MEN1
SCHEMBL30893303 0.83 NPSR1 (0.38) TSHRALDH1A1MAPTTDP1L3MBTL1
SCHEMBL31110123 0.81 TSHR (0.41) TSHRALDH1A1KDM4EMAPTMEN1
SCHEMBL6679988 0.79 TSHR (0.63) TSHRALDH1A1KDM4EMAPTTDP1

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
US-6316482-B1 FOR THERAPY AND PROPHYLAXIS OF HYPERTENSION, HEART FAILURE, RENAL INSUFFICIENCY, EDEMA, ASCITES, VASOPRESSIN PARASECRETION SYNDROME, HEPATOCIRRHOSIS, HYPONATREMIA, HYPOKALEMIA, DIABETIC, CIRCULATION DISORDER, CEREBROVASCULAR DISEASE FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2001-11-13 US disclosed
US-6207693-B1 Benzamide derivatives having a vasopressin antagonistic activity FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2001-03-27 US disclosed
EP-0946519-A1 BENZAMIDE DERIVATIVES HAVING A VASOPRESSIN ANTAGONISTIC ACTIVITY FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1999-10-06 EP disclosed
WO-1998024771-A1 BENZAMIDE DERIVATIVES HAVING A VASOPRESSIN ANTAGONISTIC ACTIVITY FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1998-06-11 WO disclosed