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Compound Detail

CHEMBL3359598

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCOC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359598
Phase Preclinical
Structure Type MOL
InChI Key UIEOLZNSHMCWCW-QFIPXVFZSA-N
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
1.95
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2O6
MW 406.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.84

Activity Summary

IC50 5 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.98 6.98 104.0 1
Jurkat
CHEMBL397
 IC50 6.91 6.91 124.0 1
A-375
CHEMBL613859
 IC50 6.73 6.73 186.0 1
HeLa
CHEMBL399
 IC50 6.46 6.46 345.0 1
MDA-MB-231
CHEMBL400
 IC50 6.32 6.32 476.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 3.78 /hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 104.0 nM 6.98 Cytotoxicity against human Caco2 cells after 24 hrs by MTT assay 24980118
Jurkat IC50 = 124.0 nM 6.91 Cytotoxicity against human Jurkat cells after 24 hrs by MTT assay 24980118
A-375 IC50 = 186.0 nM 6.73 Cytotoxicity against human A375 cells after 24 hrs by MTT assay 24980118
HeLa IC50 = 345.0 nM 6.46 Cytotoxicity against human HeLa cells after 24 hrs by MTT assay 24980118
MDA-MB-231 IC50 = 476.0 nM 6.32 Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT assay 24980118

Literature References

PubMed DOI Target Context # Activities
24980118 10.1016/j.ejmech.2014.06.050 Caco-2 18
24980118 10.1016/j.ejmech.2014.06.050 ADMET 7
24980118 10.1016/j.ejmech.2014.06.050 HeLa 3
24980118 10.1016/j.ejmech.2014.06.050 A-375 3
24980118 10.1016/j.ejmech.2014.06.050 MDA-MB-231 3
24980118 10.1016/j.ejmech.2014.06.050 Small intestine 2
24980118 10.1016/j.ejmech.2014.06.050 NON-PROTEIN TARGET 1
24980118 10.1016/j.ejmech.2014.06.050 Jurkat 1
24980118 10.1016/j.ejmech.2014.06.050 Unchecked 1

Data from ChEMBL 36 via Core Engine