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Compound Detail

CHEMBL2335138

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CN1CCN(CCCNc2cc3c4c(c(NCCCN5CCN(C)CC5)cc5c4c2C(=O)N(CCCN2CCOCC2)C5=O)C(=O)N(CCCN2CCOCC2)C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335138
Phase Preclinical
Structure Type MOL
InChI Key JOVJRDSWNCUWBX-UHFFFAOYSA-N
9
Targets
18
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

831.1
MW (Da)
1.58
ALogP
14
HBA
2
HBD
136.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H66N10O6
MW 831.08
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness -0.60

Activity Summary

IC50 11 meas. best 8.52
Kd 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
quadruplex DNA
CHEMBL3832742
 Kd 8.7 8.4367 2.0 6
PANC-1
CHEMBL614139
 IC50 8.52 8.52 3.0 2
MIA PaCa-2
CHEMBL614725
 IC50 8.0 7.98 10.0 2
A549
CHEMBL392
 IC50 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 Kd 7.7 7.7 20.0 1
MCF7
CHEMBL387
 IC50 7.16 7.16 70.0 2
WI-38
CHEMBL614391
 IC50 6.64 6.64 230.0 2
786-0
CHEMBL613102
 IC50 6.5 6.5 320.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
quadruplex DNA Kd = 2.0 nM 8.7 Binding affinity to biotin-labeled human TERT G4-quadruplex DNA assessed as diss... 32435416
quadruplex DNA Kd = 2.0 nM 8.7 Binding affinity to human TERRA G4-quadruplex RNA assessed as dissociation equil... 32435416
PANC-1 IC50 = 3.0 nM 8.52 Growth inhibition of human PANC1 cells after 96 hrs by SRB assay 29356532
PANC-1 IC50 = 3.0 nM 8.52 Cytotoxicity against human PANC1 cells after 96 hrs by SRB assay 23769166
quadruplex DNA Kd = 3.0 nM 8.52 Binding affinity to biotin-labeled human TERRA G4-quadruplex RNA assessed as dis... 32435416
quadruplex DNA Kd = 4.0 nM 8.4 Binding affinity to human TERT G4-quadruplex DNA assessed as dissociation equili... 32435416
quadruplex DNA Kd = 5.0 nM 8.3 Binding affinity to biotin-labeled human HTR G4-quadruplex DNA assessed as disso... 32435416
MIA PaCa-2 IC50 = 10.0 nM 8.0 Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition after 96... 23514618
quadruplex DNA Kd = 10.0 nM 8.0 Binding affinity to human HTR G4-quadruplex DNA assessed as dissociation equilib... 32435416
MIA PaCa-2 IC50 = 11.0 nM 7.96 Growth inhibition of human MIAPaCa2 cells after 96 hrs by SRB assay 29356532
A549 IC50 = 19.0 nM 7.72 Growth inhibition of human A549 cells after 96 hrs by SRB assay 29356532
Unchecked Kd = 20.0 nM 7.7 Binding affinity to 5'-FAM/3'-TAMRA labeled human telomeric F21T G-quadruplex DN... 29356532
MCF7 IC50 = 70.0 nM 7.16 Growth inhibition of human MCF7 cells after 96 hrs by SRB assay 29356532
MCF7 IC50 = 70.0 nM 7.16 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 96 hrs... 23514618
WI-38 IC50 = 230.0 nM 6.64 Growth inhibition of human WI38 cells after 96 hrs by SRB assay 29356532
WI-38 IC50 = 230.0 nM 6.64 Cytotoxicity against human WI38 cells assessed as growth inhibition after 96 hrs... 23514618
786-0 IC50 = 320.0 nM 6.5 Cytotoxicity against human 786-0 cells assessed as growth inhibition after 96 hr... 23514618
NON-PROTEIN TARGET IC50 = 560.0 nM 6.25 Cytotoxicity against human RCC4 cells assessed as growth inhibition after 96 hrs... 23514618

Literature References

PubMed DOI Target Context # Activities
23514618 10.1021/jm301899y MIA PaCa-2 43
32435416 10.1021/acsmedchemlett.0c00041 quadruplex DNA 13
29356532 10.1021/acs.jmedchem.7b01781 Unchecked 9
23514618 10.1021/jm301899y Unchecked 6
29356532 10.1021/acs.jmedchem.7b01781 MIA PaCa-2 3
23769166 10.1016/j.bmc.2013.05.027 PANC-1 2
23514618 10.1021/jm301899y NON-PROTEIN TARGET 1
23514618 10.1021/jm301899y A549 1
23514618 10.1021/jm301899y 786-0 1
29356532 10.1021/acs.jmedchem.7b01781 Mus musculus 1
23514618 10.1021/jm301899y MCF7 1
29356532 10.1021/acs.jmedchem.7b01781 WI-38 1
29356532 10.1021/acs.jmedchem.7b01781 PANC-1 1
29356532 10.1021/acs.jmedchem.7b01781 MCF7 1
29356532 10.1021/acs.jmedchem.7b01781 A549 1
23514618 10.1021/jm301899y WI-38 1
32435416 10.1021/acsmedchemlett.0c00041 DNA 1

Data from ChEMBL 36 via Core Engine