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Compound Detail

CHEMBL4873164

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CCNC(=O)OCc1c(COC(=O)NCC)c2c3cc4ccccc4cc3c(N3CCOCC3)nn2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873164
Phase Preclinical
Structure Type MOL
InChI Key SPDSPVHKTDRJOO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
4.28
ALogP
8
HBA
2
HBD
106.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N5O5
MW 519.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.51 6.51 310.0 1
CEM-VLB
CHEMBL614554
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 310.0 nM 6.51 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 34459195
CEM-VLB IC50 = 320.0 nM 6.5 Cytotoxicity against human CEM-VLB cells assessed as reduction in cell viability... 34459195

Literature References

PubMed DOI Target Context # Activities
34459195 10.1021/acs.jmedchem.0c01733 CCRF-CEM 1
34459195 10.1021/acs.jmedchem.0c01733 CEM-VLB 1
34459195 10.1021/acs.jmedchem.0c01733 Unchecked 1

Data from ChEMBL 36 via Core Engine