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Compound Detail

CHEMBL4514888

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CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c(N3CCOCC3)nn2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514888
Phase Preclinical
Structure Type MOL
InChI Key AMWXFMLEKAFTQG-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
3.12
ALogP
8
HBA
2
HBD
106.4
PSA (Ų)
0.55
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 C24H31N5O5
MW 469.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.98

Activity Summary

IC50 6 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H526
CHEMBL2366102
 IC50 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 IC50 6.35 5.555 450.0 2
CCRF-CEM
CHEMBL382
 IC50 6.16 6.16 690.0 1
HCT-116
CHEMBL394
 IC50 5.77 5.77 1700.0 1
NCI-H460
CHEMBL396
 IC50 5.61 5.61 2480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H526 IC50 = 210.0 nM 6.68 Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit... 30776229
Unchecked IC50 = 450.0 nM 6.35 Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab... 30776229
CCRF-CEM IC50 = 690.0 nM 6.16 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 30776229
HCT-116 IC50 = 1700.0 nM 5.77 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 30776229
NCI-H460 IC50 = 2480.0 nM 5.61 Cytotoxicity against human H460 cells assessed as reduction in cell viability af... 30776229
Unchecked IC50 = 17230.0 nM 4.76 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