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Compound Detail

CHEMBL4846929

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O=C(Oc1ccc([N+](=O)[O-])c2cccnc12)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846929
Phase Preclinical
Structure Type MOL
InChI Key YKPUGYXWOBGQLL-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

363.2
MW (Da)
4.67
ALogP
5
HBA
0
HBD
82.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8Cl2N2O4
MW 363.16
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.55

Activity Summary

IC50 6 meas. best 5.42
Kd 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7
CHEMBL4879430
 Kd 5.93 5.93 1180.0 1
Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7
CHEMBL4879430
 IC50 5.42 5.3 3800.0 2
T47D
CHEMBL614361
 IC50 5.03 5.03 9400.0 1
SK-BR-3
CHEMBL613834
 IC50 4.88 4.88 13260.0 1
Jurkat
CHEMBL397
 IC50 4.82 4.82 15030.0 1
HeLa
CHEMBL399
 IC50 4.79 4.79 16140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 Kd = 1180.0 nM 5.93 Binding affinity to N-terminal His-tagged human JMJD7 (1 to 316 residues) expres... 34048880
Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 IC50 = 3800.0 nM 5.42 Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in... 34048880
Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 IC50 = 6620.0 nM 5.18 Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in... 34048880
T47D IC50 = 9400.0 nM 5.03 Cytotoxicity against human T47D cells assessed as growth inhibition measured aft... 34048880
SK-BR-3 IC50 = 13260.0 nM 4.88 Cytotoxicity against human SK-BR-3 cells assessed as growth inhibition measured ... 34048880
Jurkat IC50 = 15030.0 nM 4.82 Cytotoxicity against human Jurkat cells assessed as growth inhibition measured a... 34048880
HeLa IC50 = 16140.0 nM 4.79 Cytotoxicity against human HeLa cells assessed as growth inhibition measured aft... 34048880

Literature References

PubMed DOI Target Context # Activities
34048880 10.1016/j.bmcl.2021.128139 Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 3
34048880 10.1016/j.bmcl.2021.128139 T47D 1
34048880 10.1016/j.bmcl.2021.128139 SK-BR-3 1
34048880 10.1016/j.bmcl.2021.128139 Jurkat 1
34048880 10.1016/j.bmcl.2021.128139 HeLa 1
34048880 10.1016/j.bmcl.2021.128139 BJ 1
34048880 10.1016/j.bmcl.2021.128139 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine