SCHEMBL6961797

SCHEMBL6961797

N=C(Nc1ccc(CCNCc2ccco2)cc1)c1cccs1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
CA4 P22748 1/20 0.47
ALDH1A1 P00352 8/20 0.47
HSD17B10 Q99714 3/20 0.47
HTT P42858 2/20 0.47
TSHR P16473 2/20 0.47
HPGD P15428 1/20 0.47
POLB P06746 4/20 0.45
RAB9A P51151 2/20 0.44
KDM4E B2RXH2 1/20 0.44
NPC1 O15118 1/20 0.44
GAA P10253 4/20 0.42
NR4A1 P22736 1/20 0.42
APEX1 P27695 1/20 0.42
ESR2 Q92731 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
KMT2A Q03164 5/20 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
Oxalic Acid SCHEMBL27399470 0.95 ALDH1A1 (0.48) CA12CA1CA2CA4ALDH1A1
SCHEMBL6962454 0.85 L3MBTL1 (0.51) ALDH1A1HTTHPGDRAB9AKDM4E
SCHEMBL6958210 0.82 GAA (0.49) CA12CA1CA2CA4ALDH1A1
SCHEMBL6963560 0.82 GAA (0.49) CA12CA1CA2CA4ALDH1A1
SCHEMBL9037372 0.81 NPC1 (0.51) ALDH1A1HPGDRAB9AKDM4ENPC1
SCHEMBL9039601 0.81 NPC1 (0.48) CA12CA1CA2ALDH1A1HSD17B10
SCHEMBL4397478 0.81 ALDH1A1 (0.44) ALDH1A1HTTKDM4EGAAKMT2A
SCHEMBL27357975 0.81 NOS3 (0.47) ALDH1A1RAB9AKDM4ENPC1TDP1
SCHEMBL6962276 0.81 NPC1 (0.52) CA12CA1CA2CA4ALDH1A1
Oxalic Acid SCHEMBL27447151 0.80 KDM4E (0.49) ALDH1A1HPGDRAB9AKDM4ENPC1

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
CN-1071746-C Amidine derivatives with nitric oxide synthetase activities ASTERA CO (SE) 2001-09-26 CN claimed
CN-1132505-A Amidine derivatives with nitric oxide synthetase activities ASTERA CO (SE) 1996-10-02 CN claimed
EP-0713483-A1 AMIDINE DERIVATIVES WITH NITRIC OXIDE SYNTHETASE ACTIVITIES Astra Aktiebolag (SE) 1996-05-29 EP claimed
WO-1995005363-A1 AMIDINE DERIVATIVES WITH NITRIC OXIDE SYNTHETASE ACTIVITIES ASTRA AKTIEBOLAG (SE) 1995-02-23 WO claimed
EP-0713483-B1 AMIDINE DERIVATIVES WITH NITRIC OXIDE SYNTHETASE ACTIVITIES ASTRAZENECA AB (SE) 2003-01-15 EP disclosed
US-6030985-A Amidine derivatives with nitric oxide synthetase activities ASTRA AKTIEBOLAG (SE) 2000-02-29 US disclosed
US-5807885-A Amidine derivatives with nitric oxide synthetase activities ASTRA AKTIEBOLAG (SE) 1998-09-15 US disclosed
EP-0713483-A1 AMIDINE DERIVATIVES WITH NITRIC OXIDE SYNTHETASE ACTIVITIES Astra Aktiebolag (SE) 1996-05-29 EP disclosed
WO-1995005363-A1 AMIDINE DERIVATIVES WITH NITRIC OXIDE SYNTHETASE ACTIVITIES ASTRA AKTIEBOLAG (SE) 1995-02-23 WO disclosed