SCHEMBL8715563

SCHEMBL8715563

COc1ccc([N+](=O)[O-])cc1N1CCNCCNCCNCC1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR6 P50406 7/20 0.65
HTR3E A5X5Y0 2/20 0.58
HTR3B O95264 2/20 0.58
HTR3A P46098 2/20 0.58
HTR3D Q70Z44 2/20 0.58
HTR3C Q8WXA8 2/20 0.58
LMNA P02545 3/20 0.55
ALDH1A1 P00352 2/20 0.55
MAPT P10636 2/20 0.55
MAPK1 P28482 1/20 0.55
SMN1; SMN2 Q16637 1/20 0.55
ADRB1 P08588 2/20 0.52
DRD2 P14416 1/20 0.52
CYP2C19 P33261 1/20 0.52
DRD3 P35462 1/20 0.52
SIGMAR1 Q99720 1/20 0.52
SIRT6 Q8N6T7 1/20 0.52
HIF1A Q16665 1/20 0.52
HTR7 P34969 1/20 0.50
HTT P42858 1/20 0.50

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
SCHEMBL1613091 0.99 HTR6 (0.66) HTR6HTR3EHTR3BHTR3AHTR3D
Hydrochloric Acid SCHEMBL3258618 0.97 HTR6 (0.65) HTR6HTR3EHTR3BHTR3AHTR3D
SCHEMBL6606828 0.88 ALDH1A1 (0.60) HTR6HTR3EHTR3BHTR3AHTR3D
SCHEMBL31267415 0.88 ALDH1A1 (0.60) HTR6HTR3EHTR3BHTR3AHTR3D
SCHEMBL4865184 0.83 HTR6 (0.62) HTR6LMNAALDH1A1MAPTMAPK1
SCHEMBL520263 0.82 SLC6A5 (0.61) LMNAALDH1A1MAPTMAPK1SMN1; SMN2
SCHEMBL29833031 0.82 SLC6A5 (0.61) LMNAALDH1A1MAPTMAPK1SMN1; SMN2
SCHEMBL283237 0.82 ALDH1A1 (0.60) HTR6LMNAALDH1A1MAPTMAPK1
SCHEMBL6982016 0.82 LMNA (0.56) HTR6LMNAALDH1A1MAPTMAPK1
SCHEMBL5205570 0.80 ADRB1 (0.58) HTR6HTR3EHTR3BHTR3AHTR3D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5756065-A DIAGNOSTIC CHELATES FOR ANTIBODIES AND RADIOACTIVE MATERIALS THE DOW CHEMICAL COMPANY (US) 1998-05-26 US disclosed
US-5652361-A ANTITUMOR THE DOW CHEMICAL COMPANY (US) 1997-07-29 US disclosed
US-5435990-A Chelate-antibody complexes, treatment and diagnosis of cancer, tetraazacyclododecane compounds THE DOW CHEMICAL COMPANY (US) 1995-07-25 US disclosed
EP-0353450-B1 Macrocyclic bifunctional chelants, complexes thereof and their antibody conjugates DOW CHEMICAL CO (US) 1995-03-29 EP disclosed
EP-0420942-A1 MACROCYCLIC BIFUNCTIONAL CHELANTS, COMPLEXES THEREOF AND THEIR ANTIBODY CONJUGATES THE DOW CHEMICAL COMPANY (US) 1991-04-10 EP disclosed
EP-0353450-A1 Macrocyclic bifunctional chelants, complexes thereof and their antibody conjugates THE DOW CHEMICAL COMPANY (US) 1990-02-07 EP disclosed
WO-1989012631-A1 MACROCYCLIC BIFUNCTIONAL CHELANTS, COMPLEXES THEREOF AND THEIR ANTIBODY CONJUGATES THE DOW CHEMICAL COMPANY (US) 1989-12-28 WO disclosed