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Compound Detail

CHEMBL5413586

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O=C(Cn1cc(Br)c(=O)n(CC(=O)Nc2ccc(Br)cn2)c1=O)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413586
Phase Preclinical
Structure Type MOL
InChI Key OZOXMNBOOWFCLC-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

617.0
MW (Da)
2.36
ALogP
8
HBA
2
HBD
128.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13Br3N6O4
MW 617.05
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.66 6.66 219.0 1
HCT-116
CHEMBL394
 IC50 5.49 5.49 3220.0 1
MCF7
CHEMBL387
 IC50 5.21 5.21 6140.0 1
HeLa
CHEMBL399
 IC50 5.18 5.18 6610.0 1
MDA-MB-231
CHEMBL400
 IC50 5.08 5.08 8340.0 1
MOLM-13
CHEMBL3706572
 IC50 4.93 4.93 11790.0 1
A549
CHEMBL392
 IC50 4.81 4.81 15350.0 1
CNE-2
CHEMBL4296409
 IC50 4.55 4.55 28320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 219.0 nM 6.66 Inhibition of CDK9 (unknown origin) incubated for 10 mins 36087428
HCT-116 IC50 = 3220.0 nM 5.49 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36087428
MCF7 IC50 = 6140.0 nM 5.21 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36087428
HeLa IC50 = 6610.0 nM 5.18 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36087428
MDA-MB-231 IC50 = 8340.0 nM 5.08 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36087428
MOLM-13 IC50 = 11790.0 nM 4.93 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36087428
A549 IC50 = 15350.0 nM 4.81 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36087428
CNE-2 IC50 = 28320.0 nM 4.55 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 36087428

Literature References

PubMed DOI Target Context # Activities
36087428 10.1016/j.bmc.2022.116994 ADMET 4
36087428 10.1016/j.bmc.2022.116994 Cyclin-dependent kinase 9 2
36087428 10.1016/j.bmc.2022.116994 MOLM-13 1
36087428 10.1016/j.bmc.2022.116994 MDA-MB-231 1
36087428 10.1016/j.bmc.2022.116994 HeLa 1
36087428 10.1016/j.bmc.2022.116994 CNE-2 1
36087428 10.1016/j.bmc.2022.116994 A549 1
36087428 10.1016/j.bmc.2022.116994 MCF7 1
36087428 10.1016/j.bmc.2022.116994 HepG2 1
36087428 10.1016/j.bmc.2022.116994 HCT-116 1

Data from ChEMBL 36 via Core Engine