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Compound Detail

CHEMBL91163

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CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(CC)CC)ccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91163
Phase Preclinical
Structure Type MOL
InChI Key UPPKLCJYYBGNGM-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
3.80
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N4O4
MW 492.62
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.68

Activity Summary

IC50 8 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.68 5.675 2100.0 2
Telomerase reverse transcriptase
CHEMBL2916
 IC50 5.37 5.37 4300.0 2
CH1
CHEMBL614455
 IC50 5.34 5.34 4600.0 2
SK-OV-3
CHEMBL614925
 IC50 5.14 5.14 7200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2100.0 nM 5.68 In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB... 9822556
A2780 IC50 = 2150.0 nM 5.67 Cytotoxicity measured in human ovarian cell line A2780 using sulforhodamine B (S... 10411488
Telomerase reverse transcriptase IC50 = 4300.0 nM 5.37 Inhibitory activity of telomerase was measured using the TRAP assay. 9822556
Telomerase reverse transcriptase IC50 = 4300.0 nM 5.37 Inhibitory activity against telomerase 10411488
CH1 IC50 = 4600.0 nM 5.34 In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... 9822556
CH1 IC50 = 4600.0 nM 5.34 Cytotoxicity activity was measured in human ovarian cell line CH1 using sulforho... 10411488
SK-OV-3 IC50 = 7200.0 nM 5.14 In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR... 9822556
SK-OV-3 IC50 = 7200.0 nM 5.14 Cytotoxicity activity was measured in human ovarian cell line SKOV-3 using sulfo... 10411488

Literature References

PubMed DOI Target Context # Activities
18571928 10.1016/j.bmc.2008.05.072 Telomerase reverse transcriptase 7
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
18571928 10.1016/j.bmc.2008.05.072 MDA-MB-231 1
24094433 10.1016/j.bmc.2013.09.006 NON-PROTEIN TARGET 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 NCI/ADR-RES 1
18571928 10.1016/j.bmc.2008.05.072 MDA-MB-435 1
18571928 10.1016/j.bmc.2008.05.072 Hs-578T 1
9822556 10.1021/jm981067o A2780 1
18571928 10.1016/j.bmc.2008.05.072 MCF7 1
10411488 10.1021/jm990084q SK-OV-3 1
10411488 10.1021/jm990084q CH1 1
10411488 10.1021/jm990084q A2780 1
10411488 10.1021/jm990084q Telomerase reverse transcriptase 1
9822556 10.1021/jm981067o Telomerase reverse transcriptase 1
9822556 10.1021/jm981067o SK-OV-3 1

Data from ChEMBL 36 via Core Engine