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Compound Detail

CHEMBL2419266

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O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419266
Phase Preclinical
Structure Type MOL
InChI Key PVDFWPDMZYPBMH-INIZCTEOSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

409.8
MW (Da)
3.50
ALogP
4
HBA
4
HBD
115.3
PSA (Ų)
0.38
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 C21H16ClN3O4
MW 409.83
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.29

Activity Summary

IC50 8 meas. best 6.05
Kd 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-butyrobetaine dioxygenase
CHEMBL3817724
 IC50 6.05 5.315 900.0 2
Gamma-butyrobetaine dioxygenase
CHEMBL2163175
 IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 IC50 4.63 4.286 23200.0 5
Gamma-butyrobetaine dioxygenase
CHEMBL3817724
 Kd 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-butyrobetaine dioxygenase IC50 = 900.0 nM 6.05 Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-car... -
Gamma-butyrobetaine dioxygenase IC50 = 11000.0 nM 4.96 Inhibition of human BBOX using GBBF as substrate in presence of 2OG and Fe2+ usi... -
Unchecked IC50 = 23200.0 nM 4.63 Inhibition of recombinant SPM-1 (unknown origin) expressed in Escherichia coli B... 23898798
Gamma-butyrobetaine dioxygenase IC50 = 26000.0 nM 4.58 Inhibition of Pseudomonas sp. AK1 BBOX using GBBF as substrate after 10 mins in ... -
Gamma-butyrobetaine dioxygenase Kd = 29000.0 nM 4.54 Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescenc... -
Unchecked IC50 = 54700.0 nM 4.26 Inhibition of recombinant VIM-2 (unknown origin) expressed in Escherichia coli B... 23898798
Unchecked IC50 = 61300.0 nM 4.21 Inhibition of recombinant Bc2 (unknown origin) expressed in Escherichia coli BL2... 23898798
Unchecked IC50 = 61400.0 nM 4.21 Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli B... 23898798
Unchecked IC50 = 75600.0 nM 4.12 Inhibition of recombinant IMP-1 (unknown origin) expressed in Escherichia coli B... 23898798

Literature References

PubMed DOI Target Context # Activities
23898798 10.1021/jm400769b Unchecked 7
- 10.1039/C6MD00004E Gamma-butyrobetaine dioxygenase 6

Data from ChEMBL 36 via Core Engine