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Compound Detail

CHEMBL310838

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O=C(CCN1CCCCCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCCCC4)cc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310838
Phase Preclinical
Structure Type MOL
InChI Key KGEMXWJLGMFZFH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

543.8
MW (Da)
6.58
ALogP
5
HBA
2
HBD
77.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H45N5O2
MW 543.76
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.92

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.89 5.89 1300.0 1
CH1
CHEMBL614455
 IC50 5.66 5.66 2200.0 1
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 = 1300.0 nM 5.89 In vitro cytotoxicity against human ovarian carcinoma cell line A2780 using sulf... 10498189
CH1 IC50 = 2200.0 nM 5.66 In vitro cytotoxicity against human ovarian carcinoma cell line CH1 using sulfor... 10498189
SK-OV-3 IC50 = 2300.0 nM 5.64 In vitro cytotoxicity against human ovarian carcinoma cell line SKOV-3 using sul... 10498189

Literature References

PubMed DOI Target Context # Activities
10498189 10.1016/s0960-894x(99)00394-7 DNA polymerase I, thermostable 3
10579817 10.1021/jm990287e Telomerase reverse transcriptase 1
10498189 10.1016/s0960-894x(99)00394-7 Telomerase reverse transcriptase 1
10498189 10.1016/s0960-894x(99)00394-7 A2780 1
10498189 10.1016/s0960-894x(99)00394-7 CH1 1
10498189 10.1016/s0960-894x(99)00394-7 SK-OV-3 1
19726112 10.1016/j.ejmech.2009.07.029 Telomerase reverse transcriptase 1

Data from ChEMBL 36 via Core Engine