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Compound Detail

CHEMBL4520682

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CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c(N(C)C)nn2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520682
Phase Preclinical
Structure Type MOL
InChI Key JIPOUCANJVTETG-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
3.35
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N5O4
MW 427.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

IC50 6 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.26 5.68 550.0 2
NCI-H526
CHEMBL2366102
 IC50 6.24 6.24 570.0 1
CCRF-CEM
CHEMBL382
 IC50 6.14 6.14 730.0 1
HCT-116
CHEMBL394
 IC50 5.61 5.61 2450.0 1
NCI-H460
CHEMBL396
 IC50 5.46 5.46 3470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 550.0 nM 6.26 Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab... 30776229
NCI-H526 IC50 = 570.0 nM 6.24 Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit... 30776229
CCRF-CEM IC50 = 730.0 nM 6.14 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 30776229
HCT-116 IC50 = 2450.0 nM 5.61 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 30776229
NCI-H460 IC50 = 3470.0 nM 5.46 Cytotoxicity against human H460 cells assessed as reduction in cell viability af... 30776229
Unchecked IC50 = 8010.0 nM 5.1 Cytotoxicity against human PaCa-S1 cells assessed as reduction in cell viability... 30776229

Literature References

PubMed DOI Target Context # Activities
30776229 10.1021/acs.jmedchem.8b01689 Unchecked 3
30776229 10.1021/acs.jmedchem.8b01689 CCRF-CEM 1
30776229 10.1021/acs.jmedchem.8b01689 HCT-116 1
30776229 10.1021/acs.jmedchem.8b01689 NCI-H460 1
30776229 10.1021/acs.jmedchem.8b01689 NCI-H526 1

Data from ChEMBL 36 via Core Engine