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Compound Detail

CHEMBL4206295

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Cc1nc(N)c2ccn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206295
Phase Preclinical
Structure Type MOL
InChI Key BSMZMGQPZSLAMT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.46
ALogP
7
HBA
1
HBD
111.2
PSA (Ų)
0.66
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 C19H20FN5O3S
MW 417.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

Ki 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-sensitive adenylate cyclase
CHEMBL5396
 Ki 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-sensitive adenylate cyclase Ki = 700.0 nM 6.16 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 Calmodulin-sensitive adenylate cyclase 4
29198864 10.1016/j.bmcl.2017.11.040 RAW264.7 2
29198864 10.1016/j.bmcl.2017.11.040 Casein kinase II subunit alpha 1
29198864 10.1016/j.bmcl.2017.11.040 Mitogen-activated protein kinase kinase kinase 7 1
29198864 10.1016/j.bmcl.2017.11.040 Serine/threonine-protein kinase PAK 1 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 Glycogen synthase kinase-3 beta 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 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
29198864 10.1016/j.bmcl.2017.11.040 Calcium/calmodulin-dependent protein kinase type IV 1
29198864 10.1016/j.bmcl.2017.11.040 Aurora kinase A 1
29198864 10.1016/j.bmcl.2017.11.040 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine