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Compound Detail

CHEMBL4467546

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O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Br)c(-c2ccccc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467546
Phase Preclinical
Structure Type MOL
InChI Key BFCVQTRSESZUHH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

504.2
MW (Da)
7.11
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12BrF6NO2
MW 504.22
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 5 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 6.52 6.52 300.0 1
HL-60
CHEMBL383
 IC50 6.37 6.37 430.0 1
Jurkat
CHEMBL397
 IC50 6.17 6.17 680.0 1
NALM-6
CHEMBL614187
 IC50 6.08 6.08 840.0 1
Unchecked
CHEMBL612545
 IC50 5.81 5.81 1550.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2249.0 ng.hr.mL-1 Mus musculus
AUC 2334.0 ng.hr.mL-1 Mus musculus
CL 0.00086 mg/ng/ml/hr Mus musculus
MRT 1.016 hr Mus musculus
T1/2 2.65 hr Homo sapiens
T1/2 2.65 hr Mus musculus
T1/2 2.05 hr Mus musculus
Vz 0.003 mg/ng/ml Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 300.0 nM 6.52 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
HL-60 IC50 = 430.0 nM 6.37 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
Jurkat IC50 = 680.0 nM 6.17 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
NALM-6 IC50 = 840.0 nM 6.08 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
Unchecked IC50 = 1550.0 nM 5.81 Inhibition of KIX-RLucN fused CBP (unknown origin) binding to KID-RLucC fused CR... 31253529

Literature References

PubMed DOI Target Context # Activities
31253529 10.1016/j.bmcl.2019.06.023 ADMET 10
31253529 10.1016/j.bmcl.2019.06.023 HL-60 8
31253529 10.1016/j.bmcl.2019.06.023 Unchecked 4
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 Jurkat 1
31253529 10.1016/j.bmcl.2019.06.023 NALM-6 1
31253529 10.1016/j.bmcl.2019.06.023 Bone marrow cell 1

Data from ChEMBL 36 via Core Engine