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Compound Detail

CHEMBL553744

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CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc(N)cc4c(=O)c1c23.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553744
Phase Preclinical
Structure Type MOL
InChI Key IVRAHTCLMVHWPG-UHFFFAOYSA-N
Parent Compound CHEMBL1195026
Active Moiety CHEMBL1195026
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
0.68
ALogP
9
HBA
2
HBD
105.1
PSA (Ų)
0.25
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 C23H31Cl3N6O3
MW 545.90
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

IC50 8 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.66 7.62 22.0 2
CH1
CHEMBL614455
 IC50 7.58 7.575 26.0 2
LoVo
CHEMBL614721
 IC50 7.31 6.43 49.0 2
HT-29
CHEMBL384
 IC50 7.26 7.26 55.0 1
SK-OV-3
CHEMBL614925
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 22.0 nM 7.66 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
A2780 IC50 = 26.0 nM 7.58 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
CH1 IC50 = 26.0 nM 7.58 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
CH1 IC50 = 27.0 nM 7.57 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
LoVo IC50 = 49.0 nM 7.31 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474
HT-29 IC50 = 55.0 nM 7.26 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
SK-OV-3 IC50 = 120.0 nM 6.92 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 10411474
LoVo IC50 = 2800.0 nM 5.55 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