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Compound Detail

CHEMBL389513

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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389513
Phase Preclinical
Structure Type MOL
InChI Key IPPHMGWHFXJAHC-LSCFUAHRSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

409.8
MW (Da)
0.84
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClFN5O4
MW 409.81
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.13

Activity Summary

IC50 4 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.47 5.47 3400.0 1
HL-60
CHEMBL383
 IC50 5.46 5.46 3500.0 1
K562
CHEMBL385
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3400.0 nM 5.47 Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay 17418578
HL-60 IC50 = 3500.0 nM 5.46 Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay 17418578
K562 IC50 = 5500.0 nM 5.26 Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay 17418578

Literature References

PubMed DOI Target Context # Activities
17418578 10.1016/j.bmc.2007.03.038 Amaranthus 1
17418578 10.1016/j.bmc.2007.03.038 Triticum aestivum 1
17418578 10.1016/j.bmc.2007.03.038 Nicotiana tabacum 1
17418578 10.1016/j.bmc.2007.03.038 HOS 1
17418578 10.1016/j.bmc.2007.03.038 K562 1
17418578 10.1016/j.bmc.2007.03.038 NON-PROTEIN TARGET 1
17418578 10.1016/j.bmc.2007.03.038 CCRF-CEM 1
17418578 10.1016/j.bmc.2007.03.038 HL-60 1
17418578 10.1016/j.bmc.2007.03.038 G-361 1
17418578 10.1016/j.bmc.2007.03.038 B16 1
17418578 10.1016/j.bmc.2007.03.038 ADMET 1

Data from ChEMBL 36 via Core Engine