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Compound Detail

CHEMBL4290234

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C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3cccc(Cl)c3)nn1)=C\CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290234
Phase Preclinical
Structure Type MOL
InChI Key DHNKNUXDODRYSF-WZPNFPJPSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
4.35
ALogP
6
HBA
0
HBD
69.5
PSA (Ų)
0.32
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 C23H24ClN3O3
MW 425.92
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.98

Activity Summary

EC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.0 5.8567 1000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1000.0 nM 6.0 Antileukemic activity against human AML01 cells assessed as reduction in cell vi... 30121494
Unchecked EC50 = 1600.0 nM 5.8 Antileukemic activity against human M9-ENL1 cells assessed as reduction in cell ... 30121494
Unchecked EC50 = 1700.0 nM 5.77 Antileukemic activity against human AML02 cells assessed as reduction in cell vi... 30121494

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 NCI-H226 1
30121494 10.1016/j.ejmech.2018.08.010 HT-29 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