Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2022407

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2022407
Phase Preclinical
Structure Type MOL
InChI Key FGKGGXAKBOJDGK-PJPMGSJGSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
1.21
ALogP
8
HBA
4
HBD
139.3
PSA (Ų)
0.52
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 C21H21NO7
MW 399.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.60

Activity Summary

IC50 11 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.52 5.52 3000.0 2
OVCAR-3
CHEMBL614213
 IC50 5.28 5.28 5200.0 1
MOLT-4
CHEMBL614177
 IC50 5.24 5.24 5800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.17 5.1133 6800.0 3
SK-OV-3
CHEMBL614925
 IC50 5.16 5.06 6900.0 2
MCF7
CHEMBL387
 IC50 5.15 4.89 7100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 3000.0 nM 5.52 Cytotoxicity against human lymphocytes assessed as cell viability after 3 hrs by... 24900344
ADMET IC50 = 3000.0 nM 5.52 Cytotoxicity against human lymphocytes assessed as cell viability after 24 hrs b... 24900344
OVCAR-3 IC50 = 5200.0 nM 5.28 Cytotoxicity against human OVCAR3 cells after 24 hrs by XTT assay 24900344
MOLT-4 IC50 = 5800.0 nM 5.24 Cytotoxicity against human MOLT4 cells after 24 hrs by XTT assay 24900344
NON-PROTEIN TARGET IC50 = 6800.0 nM 5.17 Cytotoxicity against human ES2 cells after 24 hrs by XTT assay 24900668
SK-OV-3 IC50 = 6900.0 nM 5.16 Cytotoxicity against human SKOV3 cells after 24 hrs by XTT assay 24900344
MCF7 IC50 = 7100.0 nM 5.15 Cytotoxicity against human MCF7 cells after 24 hrs by XTT assay 24900344
NON-PROTEIN TARGET IC50 = 7900.0 nM 5.1 Cytotoxicity against mouse DA-3 cells after 24 hrs by XTT assay 24900668
NON-PROTEIN TARGET IC50 = 8600.0 nM 5.07 Cytotoxicity against human NAR cells after 24 hrs by XTT assay 24900344
SK-OV-3 IC50 = 11100.0 nM 4.96 Cytotoxicity against human SKOV3 cells after 24 hrs by XTT assay 24900668
MCF7 IC50 = 23600.0 nM 4.63 Cytotoxicity against human MCF7 cells after 24 hrs by XTT assay 24900668

Literature References

PubMed DOI Target Context # Activities
24900344 10.1021/ml2001104 ADMET 4
24900668 10.1021/ml3002852 ADMET 4
24900668 10.1021/ml3002852 NON-PROTEIN TARGET 4
24900344 10.1021/ml2001104 Nucleic Acid 3
24900344 10.1021/ml2001104 OVCAR-3 2
24900344 10.1021/ml2001104 NON-PROTEIN TARGET 2
24900668 10.1021/ml3002852 Unchecked 2
24900344 10.1021/ml2001104 SK-OV-3 1
24900344 10.1021/ml2001104 MCF7 1
24900344 10.1021/ml2001104 MOLT-4 1
24900668 10.1021/ml3002852 MCF7 1
24900668 10.1021/ml3002852 SK-OV-3 1

Data from ChEMBL 36 via Core Engine