Compound Detail

CHEMBL1614713

CC-401

🧪 Phase II

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🧪 Phase II

c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1614713
Name	CC-401
Phase	Phase II
Structure Type	MOL
InChI Key	XDJCLCLBSGGNKS-UHFFFAOYSA-N

Known Names

Cc-401

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

388.5

MW (Da)

3.88

ALogP

HBA

HBD

82.7

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C22H24N6O
MW	388.48
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.48

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
c-Jun N-terminal kinase 1 inhibitor	INHIBITOR	Mitogen-activated protein kinase 8	✓	✓
c-Jun N-terminal kinase 2 inhibitor	INHIBITOR	Mitogen-activated protein kinase 9	✓	✓
c-Jun N-terminal kinase 3 inhibitor	INHIBITOR	Mitogen-activated protein kinase 10	✓	✓

Indications

Leukemia, Myeloid

Activity Summary

Kd 27 meas. best 8.48

IC50 15 meas. best 7.3

Ki 1 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	8.48	7.635	3.3	2
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	8.22	8.22	6.0	1
Janus Kinase (JAK) CHEMBL2363062	Ki	7.7	7.7	20.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.3	7.04	50.4	2
Serine/threonine-protein kinase D2 CHEMBL4900	Kd	7.25	7.25	56.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Kd	7.05	7.05	90.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Kd	7.01	7.01	97.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	Kd	6.98	6.98	105.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.81	6.81	154.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.66	6.63	218.2	2
Maternal embryonic leucine zipper kinase CHEMBL4578	Kd	6.66	6.66	217.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	Kd	6.55	6.55	282.0	1
Casein kinase I isoform epsilon CHEMBL4937	Kd	6.54	6.54	285.0	1
Casein kinase I isoform delta CHEMBL2828	Kd	6.54	6.54	287.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	IC50	6.47	6.47	340.0	2
Mitogen-activated protein kinase 9 CHEMBL4179	Kd	6.47	6.47	340.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.39	6.39	405.2	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.36	5.95	441.1	2
Myosin light chain kinase CHEMBL4627	Kd	6.32	6.32	483.0	1
Casein kinase II subunit alpha' CHEMBL4070	Kd	6.23	6.23	584.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Kd	6.2	6.2	636.0	1
Unchecked CHEMBL612545	Kd	6.13	6.13	747.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	5.89	5.89	1277.6	1
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	Kd	5.85	5.85	1413.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	5.83	5.83	1464.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	5.83	5.83	1467.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	5.82	5.82	1512.0	1
TRAF2 and NCK-interacting protein kinase CHEMBL4527	Kd	5.63	5.63	2343.0	1
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	5.6	5.6	2529.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	5.58	5.58	2608.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.55	5.55	2802.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	5.49	5.49	3243.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	5.38	5.38	4172.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.37	5.37	4309.0	1
Casein kinase I isoform alpha CHEMBL2793	Kd	5.29	5.29	5161.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.1	5.1	7923.0	1
Ferrochelatase, mitochondrial CHEMBL3879831	Kd	4.49	4.49	32384.0	1
HT-22 CHEMBL614316	IC50	4.29	4.29	51700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	3.312	nM	8.48	Binding affinity to human DYRK1A assessed as equilibrium dissociation constant m...	36876904
Dual specificity protein kinase CLK1	Kd	=	5.966	nM	8.22	Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea...	36876904
Janus Kinase (JAK)	Ki	=	20.0	nM	7.7	Inhibition of JNK (unknown origin) assessed as inhibition constant	36649216
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	50.4	nM	7.3	Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKt...	36876904
Serine/threonine-protein kinase D2	Kd	=	56.0	nM	7.25	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase D3	Kd	=	90.0	nM	7.05	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Casein kinase I isoform gamma-3	Kd	=	97.0	nM	7.01	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Casein kinase I isoform gamma-2	Kd	=	105.0	nM	6.98	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity protein kinase CLK4	IC50	=	154.0	nM	6.81	Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	161.0	nM	6.79	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	166.5	nM	6.78	Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f...	36876904
Maternal embryonic leucine zipper kinase	Kd	=	217.0	nM	6.66	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	218.2	nM	6.66	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKt...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	249.8	nM	6.6	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f...	36876904
Casein kinase I isoform gamma-1	Kd	=	282.0	nM	6.55	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Casein kinase I isoform epsilon	Kd	=	285.0	nM	6.54	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Casein kinase I isoform delta	Kd	=	287.0	nM	6.54	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Mitogen-activated protein kinase 9	Kd	=	340.0	nM	6.47	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Maternal embryonic leucine zipper kinase	IC50	=	340.0	nM	6.47	MELK Inhibitor Library Screening assay: MELK and its substrate, Bcl-G were both ...	-
Maternal embryonic leucine zipper kinase	IC50	=	340.0	nM	6.47	Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori...	28351607

Literature References

PubMed	DOI	Target Context	# Activities
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	5
29191878	10.1126/science.aan4368	Unchecked	4
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	4
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	4
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
29191878	10.1126/science.aan4368	Activin receptor type-1	1
29191878	10.1126/science.aan4368	Adenylate kinase 2, mitochondrial	1
29191878	10.1126/science.aan4368	Beta-adrenergic receptor kinase 1	1
36649216	10.1021/acs.jmedchem.2c01410	Janus Kinase (JAK)	1
29191878	10.1126/science.aan4368	AarF domain-containing protein kinase 1	1
29191878	10.1126/science.aan4368	Activin receptor type-2B	1
29191878	10.1126/science.aan4368	Activin receptor type-1B	1
29191878	10.1126/science.aan4368	Actin-related protein 2	1
29191878	10.1126/science.aan4368	Long-chain-fatty-acid--CoA ligase 5	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 1	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 11	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1

Data from ChEMBL 36 via Core Engine