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Compound Detail

CHEMBL432951

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CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4cc(O)c(O)cc4c(=O)c1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432951
Phase Preclinical
Structure Type MOL
InChI Key ZWMUOXFJVHDGRQ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
0.51
ALogP
10
HBA
3
HBD
119.5
PSA (Ų)
0.21
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 C23H27N5O5
MW 453.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.49

Activity Summary

IC50 7 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 5.96 5.925 1100.0 2
A2780
CHEMBL614004
 IC50 5.85 5.825 1400.0 2
SK-OV-3
CHEMBL614925
 IC50 5.47 5.47 3400.0 1
HT-29
CHEMBL384
 IC50 5.33 5.33 4710.0 1
LoVo
CHEMBL614721
 IC50 5.18 5.18 6590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 1100.0 nM 5.96 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
CH1 IC50 = 1300.0 nM 5.89 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
A2780 IC50 = 1400.0 nM 5.85 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
A2780 IC50 = 1600.0 nM 5.8 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
SK-OV-3 IC50 = 3400.0 nM 5.47 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 10411474
HT-29 IC50 = 4710.0 nM 5.33 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
LoVo IC50 = 6590.0 nM 5.18 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474

Literature References

PubMed DOI Target Context # Activities
10411474 10.1021/jm9805586 A2780 3
10411474 10.1021/jm9805586 CH1 3
10411474 10.1021/jm9805586 LoVo 2
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