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Compound Detail

CHEMBL123024

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CN(C)CCCNC(=O)c1ccc(NCCCN(C)C)c2c(O)c3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123024
Phase Preclinical
Structure Type MOL
InChI Key QTQCFNZAERUTLB-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
3.14
ALogP
6
HBA
3
HBD
80.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N5O2
MW 423.56
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.82

Activity Summary

IC50 6 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.96 6.96 110.0 1
CH1
CHEMBL614455
 IC50 6.47 6.47 335.0 1
SK-OV-3
CHEMBL614925
 IC50 6.4 6.4 400.0 1
L1210
CHEMBL386
 IC50 6.28 6.28 520.0 1
HT-29
CHEMBL384
 IC50 6.24 6.24 580.0 1
G-361
CHEMBL614036
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 110.0 nM 6.96 Cytotoxic potency required to inhibit A2780 cell growth by 50% after cell drug c... 9371240
CH1 IC50 = 335.0 nM 6.47 Cytotoxic potency required to inhibit CH1 cell growth by 50% 9371240
SK-OV-3 IC50 = 400.0 nM 6.4 Cytotoxic potency required to inhibit SKOV-3 cell growth 50% 9371240
L1210 IC50 = 520.0 nM 6.28 Cytotoxic potency required to inhibit L1210 cell growth by 50% after cell drug c... 9371240
HT-29 IC50 = 580.0 nM 6.24 Cytotoxic potency required to inhibit HT-29 cell growth by 50% after cell drug c... 9371240
G-361 IC50 = 3600.0 nM 5.44 Cytotoxic potency required to inhibit G-361 cell growth by 50% 9371240

Literature References

PubMed DOI Target Context # Activities
9371240 10.1021/jm970114u Calf thymus DNA 3
9371240 10.1021/jm970114u Nucleic Acid 2
9371240 10.1021/jm970114u No relevant target 1
9371240 10.1021/jm970114u L1210 1
9371240 10.1021/jm970114u A2780 1
9371240 10.1021/jm970114u CH1 1
9371240 10.1021/jm970114u G-361 1
9371240 10.1021/jm970114u SK-OV-3 1
9371240 10.1021/jm970114u HT-29 1

Data from ChEMBL 36 via Core Engine