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Compound Detail

CHEMBL5555840

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Cc1cc(Oc2ccc(-c3cc(O)c(C#N)c(NCCN4CCCCC4)c3)cc2)cc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555840
Phase Preclinical
Structure Type MOL
InChI Key GFTZFUKMTREANU-UHFFFAOYSA-N
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

476.0
MW (Da)
6.89
ALogP
5
HBA
2
HBD
68.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30ClN3O2
MW 476.02
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.95

Activity Summary

EC50 3 meas. best 6.72
IC50 2 meas. best 7.16
Kd 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.16 6.235 70.0 2
Unchecked
CHEMBL612545
 Kd 6.91 6.91 123.0 1
Unchecked
CHEMBL612545
 EC50 6.72 6.72 190.0 1
BV-173
CHEMBL2366145
 EC50 6.37 6.37 430.0 1
K562
CHEMBL385
 EC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 70.0 nM 7.16 Inhibition of N-terminal 6xHis tagged human Hsp70 expressed in Escherichia coli ... 39012838
Unchecked Kd = 123.0 nM 6.91 Binding affinity to N-terminal 6xHis tagged human HSP70 expressed in Escherichia... 39012838
Unchecked EC50 = 190.0 nM 6.72 Induction of apoptosis in human Imatinib-resistant K562-R3 cells incubated for 4... 39012838
BV-173 EC50 = 430.0 nM 6.37 Induction of apoptosis in human BV-173 cells incubated for 48 hrs by Annexin V-F... 39012838
K562 EC50 = 880.0 nM 6.06 Induction of apoptosis in human K562 cells incubated for 48 hrs by Annexin V-FIT... 39012838
Unchecked IC50 = 4890.0 nM 5.31 Inhibition of BimBH3 peptide stimulated human N-terminal 6xHis tagged Hsp70 ATPa... 39012838

Literature References

PubMed DOI Target Context # Activities
39012838 10.1021/acs.jmedchem.4c00780 Unchecked 11
39012838 10.1021/acs.jmedchem.4c00780 K562 3
39012838 10.1021/acs.jmedchem.4c00780 BV-173 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