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Compound Detail

CHEMBL4871641

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

Basic Information

ChEMBL ID CHEMBL4871641
Phase Preclinical
Structure Type MOL
InChI Key PFCBMTITKHSEEK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
4.51
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.38
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 C26H31N5O4
MW 477.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-VLB
CHEMBL614554
 IC50 7.0 7.0 100.0 1
CCRF-CEM
CHEMBL382
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-VLB IC50 = 100.0 nM 7.0 Cytotoxicity against human CEM-VLB cells assessed as reduction in cell viability... 34459195
CCRF-CEM IC50 = 140.0 nM 6.85 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 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