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Compound Detail

CHEMBL4284479

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C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn1)=C\CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284479
Phase Preclinical
Structure Type MOL
InChI Key ZREFSAMKZCTNFF-GOAPWOOUSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
5.74
ALogP
6
HBA
0
HBD
69.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F6N3O3
MW 527.47
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.77

Activity Summary

EC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.4 6.1925 400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 400.0 nM 6.4 Antileukemic activity against human AML01 cells assessed as reduction in cell vi... 30121494
Unchecked EC50 = 560.0 nM 6.25 Antileukemic activity against human M9-ENL1 cells assessed as reduction in cell ... 30121494
Unchecked EC50 = 700.0 nM 6.16 Antileukemic activity against human AML02 cells assessed as reduction in cell vi... 30121494
Unchecked EC50 = 1110.0 nM 5.96 Cytotoxicity against human HSR-GBM1 cells assessed as decrease in cell viability... 30121494

Literature References

PubMed DOI Target Context # Activities
30121494 10.1016/j.ejmech.2018.08.010 Unchecked 16
30121494 10.1016/j.ejmech.2018.08.010 Inhibitor of nuclear factor kappa-B kinase subunit beta 3
30121494 10.1016/j.ejmech.2018.08.010 NCI-H226 1
30121494 10.1016/j.ejmech.2018.08.010 HCT-15 1
30121494 10.1016/j.ejmech.2018.08.010 HCT-116 1
30121494 10.1016/j.ejmech.2018.08.010 HCC 2998 1
30121494 10.1016/j.ejmech.2018.08.010 COLO 205 1
30121494 10.1016/j.ejmech.2018.08.010 NCI-H522 1
30121494 10.1016/j.ejmech.2018.08.010 NCI-H460 1
30121494 10.1016/j.ejmech.2018.08.010 NCI-H322M 1
30121494 10.1016/j.ejmech.2018.08.010 NCI-H23 1
30121494 10.1016/j.ejmech.2018.08.010 HOP-62 1
30121494 10.1016/j.ejmech.2018.08.010 HOP-92 1
30121494 10.1016/j.ejmech.2018.08.010 CCRF-CEM 1
30121494 10.1016/j.ejmech.2018.08.010 HL-60(TB) 1
30121494 10.1016/j.ejmech.2018.08.010 K562 1
30121494 10.1016/j.ejmech.2018.08.010 MOLT-4 1
30121494 10.1016/j.ejmech.2018.08.010 RPMI-8226 1
30121494 10.1016/j.ejmech.2018.08.010 SR 1
30121494 10.1016/j.ejmech.2018.08.010 A549 1

Data from ChEMBL 36 via Core Engine