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Compound Detail

CHEMBL4280635

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C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3ccc(F)cc3)nn1)=C\CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280635
Phase Preclinical
Structure Type MOL
InChI Key CYDQIRZQIOCDIS-UVHRBFQASA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.84
ALogP
6
HBA
0
HBD
69.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FN3O3
MW 409.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.99

Activity Summary

IC50 5 meas. best 5.86
EC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.96 5.8167 1100.0 3
Bel-7402
CHEMBL614279
 IC50 5.86 5.86 1380.0 1
HCT-116
CHEMBL394
 IC50 5.78 5.78 1680.0 1
A549
CHEMBL392
 IC50 5.7 5.7 2010.0 1
U-87 MG
CHEMBL614247
 IC50 5.55 5.55 2840.0 1
PANC-1
CHEMBL614139
 IC50 5.32 5.32 4760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1100.0 nM 5.96 Antileukemic activity against human AML01 cells assessed as reduction in cell vi... 30121494
Bel-7402 IC50 = 1380.0 nM 5.86 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 30006167
HCT-116 IC50 = 1680.0 nM 5.78 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30006167
Unchecked EC50 = 1700.0 nM 5.77 Antileukemic activity against human M9-ENL1 cells assessed as reduction in cell ... 30121494
Unchecked EC50 = 1900.0 nM 5.72 Antileukemic activity against human AML02 cells assessed as reduction in cell vi... 30121494
A549 IC50 = 2010.0 nM 5.7 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30006167
U-87 MG IC50 = 2840.0 nM 5.55 Antiproliferative activity against human U87 cells after 72 hrs by MTT assay 30006167
PANC-1 IC50 = 4760.0 nM 5.32 Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay 30006167

Literature References

PubMed DOI Target Context # Activities
30121494 10.1016/j.ejmech.2018.08.010 Unchecked 3
30121494 10.1016/j.ejmech.2018.08.010 MOLT-4 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 NCI-H226 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
30006167 10.1016/j.ejmech.2018.06.058 HCT-116 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
30121494 10.1016/j.ejmech.2018.08.010 EKVX 1
30121494 10.1016/j.ejmech.2018.08.010 HOP-62 1
30006167 10.1016/j.ejmech.2018.06.058 U-87 MG 1
30006167 10.1016/j.ejmech.2018.06.058 A549 1
30006167 10.1016/j.ejmech.2018.06.058 PANC-1 1

Data from ChEMBL 36 via Core Engine