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Compound Detail

CHEMBL5397919

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CCN(CC)CCNC1=C(C#N)C(=O)c2cccc3c(SC4CCCCC4)ccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397919
Phase Preclinical
Structure Type MOL
InChI Key CFZOZLLGYXBIOC-UHFFFAOYSA-N
3
Targets
15
Activities
4
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
5.63
ALogP
5
HBA
1
HBD
56.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3OS
MW 433.62
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.96

Activity Summary

EC50 6 meas. best 6.47
Kd 4 meas. best 6.68
Ki 3 meas. best 6.6
IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.68 6.0375 210.0 4
Unchecked
CHEMBL612545
 Ki 6.6 5.82 250.0 3
Unchecked
CHEMBL612545
 EC50 6.47 6.45 340.0 2
BV-173
CHEMBL2366145
 EC50 6.21 6.195 620.0 2
Unchecked
CHEMBL612545
 IC50 6.1 5.45 800.0 2
K562
CHEMBL385
 EC50 5.92 5.905 1200.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 12151.67 ng.hr.mL-1 Rattus norvegicus
CL 4.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 5304.18 nM Rattus norvegicus
T1/2 5.2 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 210.0 nM 6.68 Inhibition of Fam-labeled BimBH3 peptide binding to wild type N-terminal 6His-ta... 38011535
Unchecked Ki = 250.0 nM 6.6 Inhibition of Fam-labeled BimBH3 peptide binding to N-terminal 6His-tagged human... 38011535
Unchecked EC50 = 340.0 nM 6.47 Induction of apoptosis in human Imatinib-resistant K562-R3 cells incubated for 2... 38011535
Unchecked EC50 = 370.0 nM 6.43 Induction of apoptosis in human Imatinib-resistant K562-R3 cells incubated for 4... 39012838
BV-173 EC50 = 620.0 nM 6.21 Induction of apoptosis in human BV-173 cells incubated for 24 hrs by annexin V/P... 38011535
BV-173 EC50 = 660.0 nM 6.18 Induction of apoptosis in human BV-173 cells incubated for 48 hrs by Annexin V-F... 39012838
Unchecked Kd = 688.0 nM 6.16 Binding affinity to N-terminal 6xHis tagged human HSP70 expressed in Escherichia... 39012838
Unchecked IC50 = 800.0 nM 6.1 Inhibition of N-terminal 6xHis tagged human Hsp70 expressed in Escherichia coli ... 39012838
K562 EC50 = 1200.0 nM 5.92 Induction of apoptosis in human K562 cells incubated for 48 hrs by Annexin V-FIT... 39012838
K562 EC50 = 1300.0 nM 5.89 Induction of apoptosis in human K562 cells incubated for 24 hrs by annexin V/PI ... 38011535
Unchecked Kd = 1580.0 nM 5.8 Inhibition of Fam-labeled BimBH3 peptide binding to N-terminal 6His-tagged human... 38011535
Unchecked Ki = 2720.0 nM 5.57 Inhibition of Fam-labeled BimBH3 peptide binding to N-terminal 6His-tagged human... 38011535
Unchecked Kd = 3120.0 nM 5.51 Inhibition of Fam-labeled BimBH3 peptide binding to N-terminal 6His-tagged human... 38011535
Unchecked Ki = 5150.0 nM 5.29 Inhibition of Fam-labeled BimBH3 peptide binding to N-terminal 6His-tagged human... 38011535
Unchecked IC50 = 15800.0 nM 4.8 Inhibition of Bim (unknown origin)- N-terminal 6His-tagged human recombinant HSP... 38011535

Literature References

PubMed DOI Target Context # Activities
38011535 10.1021/acs.jmedchem.3c01783 Unchecked 17
39012838 10.1021/acs.jmedchem.4c00780 Unchecked 9
38011535 10.1021/acs.jmedchem.3c01783 ADMET 6
38011535 10.1021/acs.jmedchem.3c01783 K562 5
38011535 10.1021/acs.jmedchem.3c01783 Mus musculus 3
38011535 10.1021/acs.jmedchem.3c01783 BV-173 1
38011535 10.1021/acs.jmedchem.3c01783 HEK293 1
38011535 10.1021/acs.jmedchem.3c01783 BaF3 1
39012838 10.1021/acs.jmedchem.4c00780 BV-173 1
39012838 10.1021/acs.jmedchem.4c00780 K562 1
39012838 10.1021/acs.jmedchem.4c00780 HEK293 1
39012838 10.1021/acs.jmedchem.4c00780 BaF3 1
39012838 10.1021/acs.jmedchem.4c00780 No relevant target 1

Data from ChEMBL 36 via Core Engine