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Compound Detail

CHEMBL4218073

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Nc1ncnc2c1ccn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218073
Phase Preclinical
Structure Type MOL
InChI Key STSQSRRMLHZFPL-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
2.15
ALogP
7
HBA
1
HBD
111.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18FN5O3S
MW 403.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

EC50 1 meas. best 7.92
Ki 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 EC50 7.92 7.92 12.0 1
Calmodulin-sensitive adenylate cyclase
CHEMBL5396
 Ki 6.52 6.52 300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.62 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor EC50 = 12.0 nM 7.92 Inactivation of Bacillus anthracis edema factor in mouse RAW264.7 cells assessed... 29198864
Calmodulin-sensitive adenylate cyclase Ki = 300.0 nM 6.52 Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for... 29198864

Literature References

PubMed DOI Target Context # Activities
29198864 10.1016/j.bmcl.2017.11.040 No relevant target 6
29198864 10.1016/j.bmcl.2017.11.040 Calmodulin-sensitive adenylate cyclase 4
29198864 10.1016/j.bmcl.2017.11.040 ADMET 2
29198864 10.1016/j.bmcl.2017.11.040 Lethal factor 2
29198864 10.1016/j.bmcl.2017.11.040 RAW264.7 2
29198864 10.1016/j.bmcl.2017.11.040 Glycogen synthase kinase-3 beta 1
29198864 10.1016/j.bmcl.2017.11.040 RAC-alpha serine/threonine-protein kinase 1
29198864 10.1016/j.bmcl.2017.11.040 Mitogen-activated protein kinase 14 1
29198864 10.1016/j.bmcl.2017.11.040 Misshapen-like kinase 1 1
29198864 10.1016/j.bmcl.2017.11.040 MAP kinase-activated protein kinase 2 1
29198864 10.1016/j.bmcl.2017.11.040 Tyrosine-protein kinase Lck 1
29198864 10.1016/j.bmcl.2017.11.040 Interleukin-1 receptor-associated kinase 1 1
29198864 10.1016/j.bmcl.2017.11.040 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
29198864 10.1016/j.bmcl.2017.11.040 Aurora kinase A 1
29198864 10.1016/j.bmcl.2017.11.040 Death-associated protein kinase 1 1
29198864 10.1016/j.bmcl.2017.11.040 Casein kinase II subunit alpha 1
29198864 10.1016/j.bmcl.2017.11.040 Casein kinase I isoform gamma-1 1
29198864 10.1016/j.bmcl.2017.11.040 Casein kinase I isoform alpha 1
29198864 10.1016/j.bmcl.2017.11.040 Serine/threonine-protein kinase Chk1 1
29198864 10.1016/j.bmcl.2017.11.040 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine