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Compound Detail

CHEMBL485023

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C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485023
Phase Preclinical
Structure Type MOL
InChI Key QJWFWOUODUTVCE-ZCFIWIBFSA-N
4
Targets
10
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

294.7
MW (Da)
1.80
ALogP
4
HBA
3
HBD
99.5
PSA (Ų)
0.75
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 C13H11ClN2O4
MW 294.69
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.54

Activity Summary

IC50 7 meas. best 6.7
Kd 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-butyrobetaine dioxygenase
CHEMBL3817724
 IC50 6.7 6.375 200.0 2
Gamma-butyrobetaine dioxygenase
CHEMBL3817724
 Kd 4.7 4.7 20000.0 1
Egl nine homolog 1
CHEMBL5697
 Kd 4.66 4.66 22000.0 2
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 4.22 4.22 60000.0 2
Gamma-butyrobetaine dioxygenase
CHEMBL2163175
 IC50 4.14 4.14 73000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.75 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-butyrobetaine dioxygenase IC50 = 200.0 nM 6.7 Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-car... -
Gamma-butyrobetaine dioxygenase IC50 = 900.0 nM 6.05 Inhibition of Pseudomonas sp. AK1 BBOX using GBBF as substrate after 10 mins in ... -
Gamma-butyrobetaine dioxygenase Kd = 20000.0 nM 4.7 Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescenc... -
Egl nine homolog 1 Kd = 22000.0 nM 4.66 Binding affinity to human PHD2 by nondenaturing ESI-MS 20025281
Egl nine homolog 1 Kd = 22000.0 nM 4.66 Binding affinity to human PHD2-Mn(II) using 12.5% H2O/87.5% D2O MQC spectrometer... 20025281
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 60000.0 nM 4.22 Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichi... 23547775
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 60000.0 nM 4.22 Inhibition of FTO (unknown origin) 34792334
Gamma-butyrobetaine dioxygenase IC50 = 73000.0 nM 4.14 Inhibition of human BBOX using GBBF as substrate in presence of 2OG and Fe2+ usi... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00004E Gamma-butyrobetaine dioxygenase 7
20025281 10.1021/jm901537q Egl nine homolog 1 3
19364117 10.1021/jm900285r Unchecked 2
23547775 10.1021/jm400193d Alpha-ketoglutarate-dependent dioxygenase FTO 2
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 1

Data from ChEMBL 36 via Core Engine