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Compound Detail

CHEMBL82952

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CN(C)CCNc1ccc2c(=O)[nH]c(=O)n3c4ccccc4c(=O)c1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82952
Phase Preclinical
Structure Type MOL
InChI Key IACQCGGBMVTOIE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
1.07
ALogP
6
HBA
2
HBD
86.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4O3
MW 350.38
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 6.44 6.22 360.0 2
HT-29
CHEMBL384
 IC50 6.05 6.05 900.0 1
CH1
CHEMBL614455
 IC50 5.85 5.73 1400.0 2
A2780
CHEMBL614004
 IC50 5.7 5.69 2000.0 2
SK-OV-3
CHEMBL614925
 IC50 5.42 5.42 3850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 360.0 nM 6.44 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
LoVo IC50 = 1000.0 nM 6.0 In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo/Dx resi... 10411474
CH1 IC50 = 1400.0 nM 5.85 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cell line 10411474
A2780 IC50 = 2000.0 nM 5.7 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 = 2450.0 nM 5.61 In vitro cytotoxicity was tested against human Ovarian carcinoma CH1 cisplatin r... 10411474
SK-OV-3 IC50 = 3850.0 nM 5.42 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 LoVo 3
10411474 10.1021/jm9805586 A2780 3
10411474 10.1021/jm9805586 CH1 3
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