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Compound Detail

CHEMBL83128

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CN(C)CCn1c(=O)c2ccc(NCCNCCO)c3c(=O)c4cc(O)ccc4n(c1=O)c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83128
Phase Preclinical
Structure Type MOL
InChI Key XEVGUVJEJMWICA-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
-0.17
ALogP
10
HBA
4
HBD
128.3
PSA (Ų)
0.16
QED
0
Ro5 Violations
9
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 -0.46

Activity Summary

IC50 7 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 6.02 5.84 960.0 2
A2780
CHEMBL614004
 IC50 5.89 5.785 1300.0 2
HT-29
CHEMBL384
 IC50 5.47 5.47 3380.0 1
LoVo
CHEMBL614721
 IC50 5.35 5.35 4500.0 1
SK-OV-3
CHEMBL614925
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 960.0 nM 6.02 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
A2780 IC50 = 1300.0 nM 5.89 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cisplatin... 10411474
A2780 IC50 = 2100.0 nM 5.68 In vitro cytotoxicity was tested against human Ovarian carcinoma A2780 cell line 10411474
CH1 IC50 = 2200.0 nM 5.66 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
HT-29 IC50 = 3380.0 nM 5.47 In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l... 10411474
LoVo IC50 = 4500.0 nM 5.35 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li... 10411474
SK-OV-3 IC50 = 4700.0 nM 5.33 In vitro cytotoxicity was tested against human Ovarian carcinoma SKOV-3 cell lin... 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