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Compound Detail

CHEMBL553593

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CN(C)CCn1c(=O)c2ccc(NCCN)c3c(=O)c4ccccc4n(c1=O)c23.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553593
Phase Preclinical
Structure Type MOL
InChI Key WLGZXXFDUFGORL-UHFFFAOYSA-N
Parent Compound CHEMBL1194958
Active Moiety CHEMBL1194958
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
0.50
ALogP
8
HBA
2
HBD
101.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25Cl2N5O3
MW 466.37
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.80

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 7.7 7.68 20.0 2
A2780
CHEMBL614004
 IC50 7.68 7.67 21.0 2
LoVo
CHEMBL614721
 IC50 7.48 6.845 33.0 2
SK-OV-3
CHEMBL614925
 IC50 7.34 7.34 46.0 1
HT-29
CHEMBL384
 IC50 7.16 7.16 69.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 20.0 nM 7.7 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
A2780 IC50 = 21.0 nM 7.68 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
A2780 IC50 = 22.0 nM 7.66 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
CH1 IC50 = 22.0 nM 7.66 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
LoVo IC50 = 33.0 nM 7.48 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474
SK-OV-3 IC50 = 46.0 nM 7.34 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 10411474
HT-29 IC50 = 69.0 nM 7.16 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
LoVo IC50 = 610.0 nM 6.21 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 Nucleic Acid 2
10411474 10.1021/jm9805586 A2780 2
10411474 10.1021/jm9805586 CH1 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