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Compound Detail

CHEMBL5422255

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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422255
Phase Preclinical
Structure Type MOL
InChI Key OXICLXLJBMPGTO-LMIZGRGHSA-N
3
Targets
7
Activities
3
Assay Types
10
PK Parameters
6
Publications
0
Known Names

Molecular Properties

917.2
MW (Da)
9.39
ALogP
10
HBA
4
HBD
183.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H64N6O7S
MW 917.19
Aromatic Rings 5
Heavy Atoms 66
NP-Likeness -0.41

Activity Summary

EC50 4 meas. best 7.0
IC50 2 meas. best 8.05
Kd 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 IC50 8.05 8.05 9.0 1
Calcium/calmodulin-dependent protein kinase kinase 1
CHEMBL5256
 IC50 7.03 7.03 94.0 1
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 EC50 7.0 6.81 100.0 4
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C
CHEMBL3301400
 Kd 6.89 6.89 130.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3632.07 ng.hr.mL-1 Mus musculus
AUC 36595.88 ng.hr.mL-1 Mus musculus
Cmax 3210.0 nM Mus musculus
Cmax 7180.0 nM Mus musculus
F 18.0 % Mus musculus
F 100.0 % Mus musculus
T1/2 8.1 hr Mus musculus
T1/2 24.0 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 9.0 nM 8.05 Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escheri... 38009718
Calcium/calmodulin-dependent protein kinase kinase 1 IC50 = 94.0 nM 7.03 Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinas... 38009718
Calcium/calmodulin-dependent protein kinase kinase 2 EC50 = 100.0 nM 7.0 Induction of degradation of CAMKK2 in human THP-1 cells incubated for 24 hrs by ... 38009718
Calcium/calmodulin-dependent protein kinase kinase 2 EC50 = 100.0 nM 7.0 Induction of degradation of CAMKK2 in human VCaP cells incubated for 24 hrs by W... 38009718
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C Kd = 130.0 nM 6.89 Binding affinity to N-terminal 6 his tagged VHL (54 to 213 residues)/truncated E... 38009718
Calcium/calmodulin-dependent protein kinase kinase 2 EC50 = 200.0 nM 6.7 Inhibition of CaMKK2 in LKB1 null human A-427 cells assessed as inhibition of AM... 38009718
Calcium/calmodulin-dependent protein kinase kinase 2 EC50 = 290.0 nM 6.54 Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK2... 38009718

Literature References

PubMed DOI Target Context # Activities
38009718 10.1021/acs.jmedchem.3c01137 ADMET 10
38009718 10.1021/acs.jmedchem.3c01137 Calcium/calmodulin-dependent protein kinase kinase 2 8
38009718 10.1021/acs.jmedchem.3c01137 Calcium/calmodulin-dependent protein kinase kinase 1 1
38009718 10.1021/acs.jmedchem.3c01137 Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 1
38009718 10.1021/acs.jmedchem.3c01137 A-427 1
38009718 10.1021/acs.jmedchem.3c01137 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine