Compound Detail

CHEMBL129857

AS-602868

Phase I

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Phase I

COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL129857
Name	AS-602868
Phase	Phase I
Structure Type	MOL
InChI Key	GZGLPBNOIFLLRE-UHFFFAOYSA-N

Known Names

As-602868 SPC-839

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Mechanisms

Molecular Properties

366.4

MW (Da)

3.01

ALogP

HBA

HBD

84.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C18H14N4O3S
MW	366.40
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.97

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Inhibitor of nuclear factor kappa B kinase beta subunit inhibitor	INHIBITOR	Inhibitor of nuclear factor kappa-B kinase subunit beta	✓	✓
Tyrosine-protein kinase receptor FLT3 inhibitor	INHIBITOR	Receptor-type tyrosine-protein kinase FLT3	✓	✓

Activity Summary

IC50 14 meas. best 8.1

EC50 4 meas. best 8.7

Ki 1 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Exportin-1 CHEMBL5661	EC50	8.7	8.7	2.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	8.1	7.37	8.0	5
Nuclear factor NF-kappa-B complex CHEMBL2094258	IC50	8.1	8.1	8.0	1
Transcription factor Jun CHEMBL4977	IC50	8.1	8.1	8.0	1
Unchecked CHEMBL612545	IC50	8.1	7.3	8.0	3
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	7.7	7.7	20.0	1
Jurkat CHEMBL397	EC50	7.42	7.42	38.0	1
Transcription factor p65 CHEMBL5533	EC50	6.42	6.11	380.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.21	6.21	618.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.89	5.89	1300.0	1
RAW264.7 CHEMBL612557	IC50	5.48	5.42	3320.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Exportin-1	EC50	=	2.0	nM	8.7	Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 express...	39005064
Transcription factor Jun	IC50	=	8.0	nM	8.1	Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by ...	24831826
Unchecked	IC50	=	8.0	nM	8.1	Inhibition of AP-1 and NF-kB mediated transcriptional activation in Jurkat T-cel...	14592511
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	8.0	nM	8.1	Inhibition of IKK-beta by TR-FRET assay	19285872
Unchecked	IC50	=	7.998	nM	8.1	Inhibition of AP-1/NF-kappaB transfected in human jurkat T cells assessed as inh...	19128859
Nuclear factor NF-kappa-B complex	IC50	=	8.0	nM	8.1	Inhibition of NF-kappaB-mediated transcriptional activation in human Jurkat cell...	24831826
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	20.0	nM	7.7	Inhibition of IKK2 (unknown origin)	30878832
Jurkat	EC50	=	38.0	nM	7.42	Cytotoxicity against human Jurkat cells incubated for 24 hrs by celltiter glo as...	39005064
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	62.0	nM	7.21	Inhibition of IKK2	18501602
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	62.0	nM	7.21	Inhibition of IKKbeta kinase (unknown origin) by Lance ULight system	24813730
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	67.0	nM	7.17	Inhibition of IKK-beta by tome resolved fluorescence assay	20044255
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	70.0	nM	7.16	Inhibition of IKK2 (unknown origin)	31207462
Transcription factor p65	EC50	=	380.0	nM	6.42	Potentiation of TNF-alpha-induced NF-kappaB p65 nuclear translocation in HUVEC c...	19136257
Receptor-type tyrosine-protein kinase FLT3	IC50	=	618.0	nM	6.21	Inhibition of wild type FLT3 (unknown origin) expressed in mouse BAF3 cells	31207462
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	1300.0	nM	5.89	Inhibition of IKK1	18501602
Transcription factor p65	EC50	=	1600.0	nM	5.8	Induction of NF-kappaB p65 nuclear translocation in HUVEC cells by immunostainin...	19136257
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of TNFalpha stimulated human NF-kappaB-mediated beta lactamase gene e...	18024113
RAW264.7	IC50	=	3320.0	nM	5.48	Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ...	24813730
RAW264.7	IC50	=	4410.0	nM	5.36	Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ...	24813730

Literature References

PubMed	DOI	Target Context	# Activities
18024113	10.1016/j.bmcl.2007.10.100	NF-kappa-B inhibitor alpha	2
18024113	10.1016/j.bmcl.2007.10.100	Transcription factor p65	2
19136257	10.1016/j.bmcl.2008.12.086	Transcription factor p65	2
24813730	10.1016/j.bmcl.2014.04.058	RAW264.7	2
24813730	10.1016/j.bmcl.2014.04.058	Inhibitor of nuclear factor kappa-B kinase subunit beta	2
19128859	10.1016/j.ejmech.2008.12.006	Unchecked	1
39005064	10.1021/acs.jmedchem.4c00754	ADMET	1
31207462	10.1016/j.ejmech.2019.06.002	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
31207462	10.1016/j.ejmech.2019.06.002	Receptor-type tyrosine-protein kinase FLT3	1
30878832	10.1016/j.ejmech.2019.03.004	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
24831826	10.1021/jm5004733	Rattus norvegicus	1
24831826	10.1021/jm5004733	Transcription factor Jun	1
24831826	10.1021/jm5004733	Nuclear factor NF-kappa-B complex	1
20044255	10.1016/j.bmcl.2009.12.033	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
14592511	10.1016/j.bmcl.2003.08.047	Unchecked	1
19285872	10.1016/j.bmc.2009.02.041	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
18501602	10.1016/j.bmcl.2008.04.062	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
18501602	10.1016/j.bmcl.2008.04.062	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
18024113	10.1016/j.bmcl.2007.10.100	NON-PROTEIN TARGET	1
18024113	10.1016/j.bmcl.2007.10.100	Unchecked	1

Data from ChEMBL 36 via Core Engine