Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL84219

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CCN(C)c1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84219
Phase Preclinical
Structure Type MOL
InChI Key PLNMWNSPPNPJPB-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
1.13
ALogP
8
HBA
0
HBD
70.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N5O3
MW 435.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.92 6.86 120.0 2
CH1
CHEMBL614455
 IC50 6.46 6.425 350.0 2
LoVo
CHEMBL614721
 IC50 6.24 5.665 570.0 2
HT-29
CHEMBL384
 IC50 6.05 6.05 900.0 1
SK-OV-3
CHEMBL614925
 IC50 5.87 5.87 1350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 120.0 nM 6.92 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
A2780 IC50 = 160.0 nM 6.8 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
CH1 IC50 = 350.0 nM 6.46 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
CH1 IC50 = 410.0 nM 6.39 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
LoVo IC50 = 570.0 nM 6.24 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474
HT-29 IC50 = 900.0 nM 6.05 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
SK-OV-3 IC50 = 1350.0 nM 5.87 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 10411474
LoVo IC50 = 8200.0 nM 5.09 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo/Dx resi... 10411474

Literature References

PubMed DOI Target Context # Activities
10411474 10.1021/jm9805586 LoVo 3
10411474 10.1021/jm9805586 A2780 3
10411474 10.1021/jm9805586 CH1 3
10411474 10.1021/jm9805586 Nucleic Acid 2
10411474 10.1021/jm9805586 HT-29 1
10411474 10.1021/jm9805586 Calf thymus DNA 1
10411474 10.1021/jm9805586 No relevant target 1
10411474 10.1021/jm9805586 SK-OV-3 1

Data from ChEMBL 36 via Core Engine