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Compound Detail

CHEMBL471496

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Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471496
Phase Preclinical
Structure Type MOL
InChI Key MIDKPVLYXNLFGZ-UHFFFAOYSA-N
Parent Compound CHEMBL249697
Active Moiety CHEMBL249697
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
1.87
ALogP
5
HBA
2
HBD
68.2
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 C14H18ClN5
MW 291.79
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.60

Activity Summary

IC50 9 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 6.62 6.1825 240.0 4
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 5.4 5.4 4000.0 1
SGC-7901
CHEMBL614909
 IC50 5.08 5.08 8300.0 1
A549
CHEMBL392
 IC50 5.03 5.03 9300.0 1
HeLa 229
CHEMBL4483246
 IC50 5.03 5.03 9400.0 1
MGC-803
CHEMBL3706566
 IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 240.0 nM 6.62 Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophot... 21708416
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 300.0 nM 6.52 Inhibition of IKK2 17197177
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 644.0 nM 6.19 Inhibition of human recombinant GST tagged IKK2 expressed in baculovirus using S... 27017554
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 4000.0 nM 5.4 Inhibition of IKK1 17197177
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 4000.0 nM 5.4 Inhibition of LPS-induced TNFalpha secretion in THP1 cells 17197177
SGC-7901 IC50 = 8300.0 nM 5.08 Antiproliferative activity against human SGC7901 cells after 72 hrs by MTT assay 29351887
HeLa 229 IC50 = 9400.0 nM 5.03 Antiproliferative activity against human HeLa 229 cells after 72 hrs by MTT assa... 29351887
A549 IC50 = 9300.0 nM 5.03 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 29351887
MGC-803 IC50 = 14200.0 nM 4.85 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 29351887

Literature References

PubMed DOI Target Context # Activities
32551607 10.1021/acs.jmedchem.0c00449 Mus musculus 4
17197177 10.1016/j.bmcl.2006.12.017 Mus musculus 2
27017554 10.1016/j.ejmech.2016.03.006 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
29351887 10.1016/j.ejmech.2017.11.077 MGC-803 2
17197177 10.1016/j.bmcl.2006.12.017 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
29351887 10.1016/j.ejmech.2017.11.077 SGC-7901 2
28881286 10.1016/j.ejmech.2017.08.022 SGC-7901 1
- 10.6019/EOS300108 HepG2 1
34098465 10.1016/j.ejmech.2021.113579 MIA PaCa-2 1
29351887 10.1016/j.ejmech.2017.11.077 A549 1
29351887 10.1016/j.ejmech.2017.11.077 HeLa 229 1
28881286 10.1016/j.ejmech.2017.08.022 Unchecked 1
28881286 10.1016/j.ejmech.2017.08.022 BGC-823 1
27017554 10.1016/j.ejmech.2016.03.006 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
21708416 10.1016/j.ejmech.2011.05.066 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
21708416 10.1016/j.ejmech.2011.05.066 Unchecked 1
18702457 10.1021/jm800285f Inhibitor of nuclear factor kappa-B kinase subunit beta 1
17197177 10.1016/j.bmcl.2006.12.017 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1

Data from ChEMBL 36 via Core Engine