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Compound Detail

CHEMBL144757

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O=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC3)ccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144757
Phase Preclinical
Structure Type MOL
InChI Key CUZAYOMYKDAXQR-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.31
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O4
MW 488.59
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.73

Activity Summary

IC50 5 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.92 5.92 1200.0 1
CH1
CHEMBL614455
 IC50 5.75 5.75 1800.0 1
Telomerase reverse transcriptase
CHEMBL2916
 IC50 5.7 5.435 2000.0 2
SK-OV-3
CHEMBL614925
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1200.0 nM 5.92 In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB... 9822556
CH1 IC50 = 1800.0 nM 5.75 In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... 9822556
Telomerase reverse transcriptase IC50 = 2000.0 nM 5.7 Inhibitory activity of telomerase was measured using the TRAP assay. 9822556
SK-OV-3 IC50 = 2300.0 nM 5.64 In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR... 9822556
Telomerase reverse transcriptase IC50 = 6700.0 nM 5.17 Inhibition of G-quadruplex-induced human TERT in H1299 cells by TRAP assay 18571928

Literature References

PubMed DOI Target Context # Activities
18571928 10.1016/j.bmc.2008.05.072 Telomerase reverse transcriptase 8
18571928 10.1016/j.bmc.2008.05.072 NON-PROTEIN TARGET 4
9822556 10.1021/jm981067o DNA polymerase I, thermostable 3
18571928 10.1016/j.bmc.2008.05.072 BJ 3
24094433 10.1016/j.bmc.2013.09.006 NON-PROTEIN TARGET 1
9822556 10.1021/jm981067o A2780 1
18571928 10.1016/j.bmc.2008.05.072 NCI-H460 1
18571928 10.1016/j.bmc.2008.05.072 NCI-H322M 1
18571928 10.1016/j.bmc.2008.05.072 NCI-H23 1
18571928 10.1016/j.bmc.2008.05.072 NCI-H226 1
18571928 10.1016/j.bmc.2008.05.072 HOP-92 1
18571928 10.1016/j.bmc.2008.05.072 HOP-62 1
18571928 10.1016/j.bmc.2008.05.072 EKVX 1
18571928 10.1016/j.bmc.2008.05.072 MDA-MB-435 1
18571928 10.1016/j.bmc.2008.05.072 Hs-578T 1
18571928 10.1016/j.bmc.2008.05.072 MDA-MB-231 1
18571928 10.1016/j.bmc.2008.05.072 MCF7 1
18571928 10.1016/j.bmc.2008.05.072 NCI/ADR-RES 1
9822556 10.1021/jm981067o Telomerase reverse transcriptase 1
9822556 10.1021/jm981067o SK-OV-3 1

Data from ChEMBL 36 via Core Engine