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Compound Detail

CHEMBL3233488

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CCNC(=O)c1noc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233488
Phase Preclinical
Structure Type MOL
InChI Key ULOTVDWTJKRHPG-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.16
ALogP
6
HBA
3
HBD
115.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O5
MW 373.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

IC50 8 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 7.54 7.54 29.0 1
L6
CHEMBL614793
 IC50 6.96 6.96 110.0 1
NCI-H460
CHEMBL396
 IC50 6.35 6.35 450.0 1
K562
CHEMBL385
 IC50 6.14 6.14 720.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.01 6.01 971.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.0 6.0 996.0 1
Giardia intestinalis
CHEMBL612652
 IC50 5.36 5.36 4355.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.34 5.34 4525.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 29.0 nM 7.54 Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluoresc... 24565573
L6 IC50 = 110.0 nM 6.96 Cytotoxicity against rat L6 cells 25547934
NCI-H460 IC50 = 450.0 nM 6.35 Cytotoxicity against human NCI-H460 cells assessed as growth inhibition after 72... 24565573
K562 IC50 = 720.0 nM 6.14 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 24565573
Trypanosoma brucei rhodesiense IC50 = 971.0 nM 6.01 Antiplasmodial activity against Trypanosoma brucei rhodesiense assessed as growt... 25547934
Trypanosoma cruzi IC50 = 996.0 nM 6.0 Antitrypanosomal activity against Trypanosoma cruzi assessed as growth inhibitio... 25547934
Giardia intestinalis IC50 = 4355.0 nM 5.36 Antiprotozoal activity against Giardia lamblia assessed as growth inhibition 25547934
Plasmodium falciparum IC50 = 4525.0 nM 5.34 Antiplasmodial activity against Plasmodium falciparum assessed as growth inhibit... 25547934

Literature References

PubMed DOI Target Context # Activities
24565573 10.1016/j.ejmech.2014.01.056 K562 5
24565573 10.1016/j.ejmech.2014.01.056 Heat shock protein HSP 90-alpha 1
24565573 10.1016/j.ejmech.2014.01.056 NCI-H460 1
25547934 10.1016/j.bmcl.2014.12.048 Trypanosoma brucei rhodesiense 1
25547934 10.1016/j.bmcl.2014.12.048 Trypanosoma cruzi 1
25547934 10.1016/j.bmcl.2014.12.048 Plasmodium falciparum 1
25547934 10.1016/j.bmcl.2014.12.048 Giardia intestinalis 1
25547934 10.1016/j.bmcl.2014.12.048 L6 1

Data from ChEMBL 36 via Core Engine