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Compound Detail

CHEMBL225947

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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225947
Phase Preclinical
Structure Type MOL
InChI Key QNKQVAZDJWKGBM-LSCFUAHRSA-N
3
Targets
3
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 -0.17

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.05 5.05 9000.0 1
K562
CHEMBL385
 IC50 4.81 4.81 15600.0 1
CCRF-CEM
CHEMBL382
 IC50 4.68 4.68 20900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 9000.0 nM 5.05 Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay 17418578
K562 IC50 = 15600.0 nM 4.81 Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay 17418578
CCRF-CEM IC50 = 20900.0 nM 4.68 Antitumor activity against human CEM 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