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Compound Detail

CHEMBL289577

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N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289577
Phase Preclinical
Structure Type MOL
InChI Key OSSYTOVYXCAWPG-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
4.20
ALogP
3
HBA
5
HBD
124.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N5O
MW 369.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 5.52
Ki 3 meas. best 5.42
Kd 2 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Botulinum neurotoxin type A
CHEMBL5192
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 Ki 5.42 5.42 3790.0 1
Botulinum neurotoxin type A
CHEMBL5192
 Kd 5.34 5.34 4600.0 1
Prothrombin
CHEMBL4471
 Ki 5.28 5.28 5220.0 1
Protein S100-B
CHEMBL3763006
 Kd 5.22 5.22 6000.0 1
Botulinum neurotoxin type A
CHEMBL5192
 Ki 5.0 5.0 10000.0 1
KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F)
CHEMBL2111331
 IC50 4.51 4.51 31000.0 1
Protein S100-B
CHEMBL3763006
 IC50 4.18 4.18 66600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Botulinum neurotoxin type A IC50 = 3000.0 nM 5.52 Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay 19703771
Unchecked Ki = 3790.0 nM 5.42 Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... 671460
Botulinum neurotoxin type A Kd = 4600.0 nM 5.34 Binding affinity to Clostridium botulinum neurotoxin A light chain at 390 uM by ... 23484537
Prothrombin Ki = 5220.0 nM 5.28 Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... 671460
Protein S100-B Kd = 6000.0 nM 5.22 Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikol... 26727270
Botulinum neurotoxin type A Ki = 10000.0 nM 5.0 Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay 19703771
KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F) IC50 = 31000.0 nM 4.51 Inhibition of KinA/Sp0F system two component system (TCS) from Bacillus subtilis 11412977
Protein S100-B IC50 = 66600.0 nM 4.18 Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluor... 26727270

Literature References

PubMed DOI Target Context # Activities
671460 10.1021/jm00205a005 Plasma 3
11412977 10.1016/s0960-894x(01)00024-5 Staphylococcus aureus 2
11412977 10.1016/s0960-894x(01)00024-5 Enterococcus faecalis 2
19703771 10.1016/j.bmcl.2009.01.111 Botulinum neurotoxin type A 2
19635954 10.1128/aac.01709-08 Bacillus anthracis 2
26727270 10.1021/acs.jmedchem.5b01369 NON-PROTEIN TARGET 2
26727270 10.1021/acs.jmedchem.5b01369 Protein S100-B 2
11412977 10.1016/s0960-894x(01)00024-5 KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F) 1
6157024 10.1021/jm00181a016 Gag-Pol polyprotein 1
22082667 10.1016/j.bmc.2011.10.062 Botulinum neurotoxin type A 1
23484537 10.1021/jm301829h Botulinum neurotoxin type A 1
671460 10.1021/jm00205a005 Unchecked 1
671460 10.1021/jm00205a005 Prothrombin 1

Data from ChEMBL 36 via Core Engine