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Compound Detail

CHEMBL258402

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O=C1c2cc(NCCN3CCCC3)c3c4c(cc(NCCN5CCCC5)c(c24)C(=O)N1CCN1CCCC1)C(=O)N(CCN1CCCC1)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258402
Phase Preclinical
Structure Type MOL
InChI Key GRRLDIMZFCFIFC-UHFFFAOYSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

684.9
MW (Da)
3.24
ALogP
10
HBA
2
HBD
111.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52N8O4
MW 684.89
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.52

Activity Summary

IC50 14 meas. best 8.0
EC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.0 7.8967 10.0 3
A549
CHEMBL392
 IC50 7.87 7.87 13.6 1
HT-29
CHEMBL384
 IC50 7.52 7.46 30.0 2
HGC-27
CHEMBL1075463
 IC50 7.4 7.2 40.0 2
WI-38
CHEMBL614391
 IC50 7.2 7.2 63.4 1
Unchecked
CHEMBL612545
 IC50 6.4 6.1667 400.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.05 500.0 2
Unchecked
CHEMBL612545
 EC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 10.0 nM 8.0 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 29724653
MCF7 IC50 = 10.2 nM 7.99 Antiproliferative activity against human MCF7 cells by SRB assay 18243701
A549 IC50 = 13.6 nM 7.87 Antiproliferative activity against human A549 cells by SRB assay 18243701
MCF7 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 19469547
HT-29 IC50 = 30.0 nM 7.52 Antiproliferative activity against human HT-29 cells after 96 hrs by SRB assay 19469547
HGC-27 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HGC27 cells after 96 hrs by SRB assay 19469547
HT-29 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HT-29 cells after 96 hrs by SRB assay 29724653
WI-38 IC50 = 63.4 nM 7.2 Antiproliferative activity against human WI38 cells by SRB assay 18243701
HGC-27 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HGC27 cells after 96 hrs by SRB assay 29724653
Unchecked IC50 = 400.0 nM 6.4 Antiproliferative activity against imatinib-resistant human GIST62 cells after 9... 29724653
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Cytotoxicity against human GIST48 cells assessed as effect on cell viability aft... 19469547
Unchecked IC50 = 500.0 nM 6.3 Antiproliferative activity against imatinib-resistant human GIST48 cells harbori... 29724653
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against human GIST882 cells after 96 hrs by SRB assay 19469547
Unchecked IC50 = 1600.0 nM 5.8 Antiproliferative activity against imatinib-susceptible human GIST882 cells harb... 29724653
Unchecked EC50 = 12300.0 nM 4.91 Inhibition of telomerase by TRAP assay 18243701

Literature References

PubMed DOI Target Context # Activities
19469547 10.1021/jm900424a NON-PROTEIN TARGET 11
29724653 10.1016/j.bmc.2018.04.050 Unchecked 9
29724653 10.1016/j.bmc.2018.04.050 quadruplex DNA 7
19469547 10.1021/jm900424a Nucleic Acid 4
19469547 10.1021/jm900424a Molecular identity unknown 3
19469547 10.1021/jm900424a Mast/stem cell growth factor receptor Kit 3
29724653 10.1016/j.bmc.2018.04.050 Telomerase reverse transcriptase 2
18243701 10.1016/j.bmcl.2008.01.050 Unchecked 2
19469547 10.1021/jm900424a HT-29 1
19469547 10.1021/jm900424a MCF7 1
19469547 10.1021/jm900424a HGC-27 1
18243701 10.1016/j.bmcl.2008.01.050 WI-38 1
19469547 10.1021/jm900424a Telomerase reverse transcriptase 1
18243701 10.1016/j.bmcl.2008.01.050 A549 1
18243701 10.1016/j.bmcl.2008.01.050 MCF7 1
29724653 10.1016/j.bmc.2018.04.050 dsDNA 1
29724653 10.1016/j.bmc.2018.04.050 HT-29 1
29724653 10.1016/j.bmc.2018.04.050 HGC-27 1
29724653 10.1016/j.bmc.2018.04.050 MCF7 1
18243701 10.1016/j.bmcl.2008.01.050 DNA 1

Data from ChEMBL 36 via Core Engine