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Compound Detail

CHEMBL79004

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O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79004
Phase Preclinical
Structure Type MOL
InChI Key JZRMBDHPALEPDM-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.8
MW (Da)
4.02
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClN4O
MW 322.75
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.01

Activity Summary

IC50 11 meas. best 7.06
EC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.06 6.806 87.0 5
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 6.82 6.82 150.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 6.06 6.06 880.0 1
MDA-MB-231
CHEMBL400
 IC50 6.05 6.05 900.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.96 5.96 1100.0 1
NF-kappa-B essential modulator
CHEMBL4967
 EC50 5.3 5.3 5000.0 1
ICOS-ICOSL
CHEMBL5482971
 IC50 4.86 4.86 13890.0 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 = 87.0 nM 7.06 Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins... 30108896
Inhibitor of nuclear factor kappa-B kinase subunit alpha IC50 = 100.0 nM 7.0 Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activat... 12824047
Unchecked IC50 = 150.0 nM 6.82 Inhibition of IkBalpha phosphorylation in TNFalpha stimulated HeLa cells 12824047
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 150.0 nM 6.82 Inhibition of IKK-beta by tome resolved fluorescence assay 20044255
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 150.0 nM 6.82 Inhibition of IKK-beta (unknown origin) 30108896
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 186.0 nM 6.73 Inhibition of IKK-beta in human Jurkat cells assessed as reduction in TNFalpha-s... 30108896
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 250.0 nM 6.6 Inhibition of IKK-beta in the presence of 5uM ATP 17850214
Serine/threonine-protein kinase pim-3 IC50 = 880.0 nM 6.06 Inhibition of PIM3 in the presence of 20uM ATP 17850214
MDA-MB-231 IC50 = 900.0 nM 6.05 Antiproliferative activity against human MDA-MB-231 cells assessed as DNA conten... 30108896
Serine/threonine-protein kinase pim-1 IC50 = 1100.0 nM 5.96 Inhibition of PIM1 in the presence of 20uM ATP 17850214
NF-kappa-B essential modulator EC50 = 5000.0 nM 5.3 Inhibition of GST-IkB phosphorylation by TNF-alpha stimulated HeLa cell lysate (... 12824047
ICOS-ICOSL IC50 = 13890.0 nM 4.86 Inhibition of C-terminal IgG1 Fc region fused human ICOS extracellular domain (1... 37731692

Literature References

PubMed DOI Target Context # Activities
30108896 10.1039/C7MD00278E Inhibitor of nuclear factor kappa-B kinase subunit beta 3
30108896 10.1039/C7MD00278E Unchecked 3
17850214 10.1042/bj20070797 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
17850214 10.1042/bj20070797 Serine/threonine-protein kinase pim-3 2
17850214 10.1042/bj20070797 Serine/threonine-protein kinase pim-1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
17850214 10.1042/bj20070797 Unchecked 2
30108896 10.1039/C7MD00278E MDA-MB-231 2
17850214 10.1042/bj20070797 Mitogen-activated protein kinase 12 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase pim-2 1
17850214 10.1042/bj20070797 3-phosphoinositide-dependent protein kinase 1 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase PAK 6 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase PAK 5 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase PAK 4 1
17850214 10.1042/bj20070797 Ribosomal protein S6 kinase alpha-1 1
17850214 10.1042/bj20070797 Rho-associated protein kinase 2 1
12824047 10.1016/s0960-894x(03)00408-6 NF-kappa-B essential modulator 1
12824047 10.1016/s0960-894x(03)00408-6 Unchecked 1
37731692 10.1039/d3md00150d ICOS-ICOSL 1
12824047 10.1016/s0960-894x(03)00408-6 cAMP-dependent protein kinase (PKA) 1

Data from ChEMBL 36 via Core Engine