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Compound Detail

CHEMBL4436996

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COc1ccc(-c2c(CO)c(CO)c3c4ccccc4c(N4CCOCC4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436996
Phase Preclinical
Structure Type MOL
InChI Key BSEQBQKDMBPIHM-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.98
ALogP
7
HBA
2
HBD
79.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O4
MW 419.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

IC50 6 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H526
CHEMBL2366102
 IC50 5.71 5.71 1950.0 1
HCT-116
CHEMBL394
 IC50 5.28 5.28 5200.0 1
Unchecked
CHEMBL612545
 IC50 5.24 4.84 5750.0 2
CCRF-CEM
CHEMBL382
 IC50 5.18 5.18 6630.0 1
NCI-H460
CHEMBL396
 IC50 4.73 4.73 18720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H526 IC50 = 1950.0 nM 5.71 Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit... 30776229
HCT-116 IC50 = 5200.0 nM 5.28 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 30776229
Unchecked IC50 = 5750.0 nM 5.24 Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab... 30776229
CCRF-CEM IC50 = 6630.0 nM 5.18 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 30776229
NCI-H460 IC50 = 18720.0 nM 4.73 Cytotoxicity against human H460 cells assessed as reduction in cell viability af... 30776229
Unchecked IC50 = 36630.0 nM 4.44 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