Compound Detail

CHEMBL3545083

RGB-286638

Phase I

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Phase I

COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3545083
Name	RGB-286638
Phase	Phase I
Structure Type	MOL
InChI Key	XLSYZSRXVVCHLS-UHFFFAOYSA-N

Known Names

RGB 286638 Rgb-286638

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

545.6

MW (Da)

2.42

ALogP

HBA

HBD

115.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C29H35N7O4
MW	545.64
Aromatic Rings	3
Heavy Atoms	40
NP-Likeness	-1.32

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Cyclin-dependent kinase 1 inhibitor	INHIBITOR	Cyclin-dependent kinase 1	✓	✓
Cyclin-dependent kinase 2 inhibitor	INHIBITOR	Cyclin-dependent kinase 2	✓	✓
Cyclin-dependent kinase 4 inhibitor	INHIBITOR	Cyclin-dependent kinase 4	✓	✓
Cyclin-dependent kinase 5 inhibitor	INHIBITOR	Cyclin-dependent kinase 5	✓	✓
Cyclin-dependent kinase 7 inhibitor	INHIBITOR	Cyclin-dependent kinase 7	✓	✓
Cyclin-dependent kinase 9 inhibitor	INHIBITOR	Cyclin-dependent kinase 9	✓	✓

Indications

Hematologic Neoplasms

Activity Summary

Kd 55 meas. best 8.7

IC50 17 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 9 CHEMBL3116	IC50	9.0	9.0	1.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	9.0	9.0	1.0	2
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	8.7	8.7	2.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	8.7	8.7	2.0	1
CDK6/cyclin D3 CHEMBL2111448	IC50	8.7	8.7	2.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	IC50	8.7	8.7	2.0	1
CDK3/Cyclin E CHEMBL3038471	IC50	8.7	8.7	2.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	8.7	8.7	2.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	8.7	8.7	2.0	2
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	8.7	8.55	2.0	2
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	8.7	8.5	2.0	2
Cyclin-dependent kinase 1 CHEMBL308	IC50	8.7	8.7	2.0	1
Cyclin-dependent kinase 16 CHEMBL4597	Kd	8.52	8.52	3.0	1
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	8.52	8.52	3.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	8.52	8.52	3.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	8.4	8.4	4.0	1
Cyclin-G-associated kinase CHEMBL4355	Kd	8.4	8.4	4.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	8.15	8.15	7.0	1
Casein kinase II subunit alpha' CHEMBL4070	Kd	8.1	8.1	8.0	1
Serine/threonine-protein kinase ICK CHEMBL1163126	Kd	8.1	8.1	8.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	8.1	8.1	8.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	8.1	8.1	8.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	7.96	7.96	11.0	1
Unchecked CHEMBL612545	Kd	7.92	7.92	12.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	7.75	7.75	18.0	1
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	7.66	7.66	22.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	7.66	7.66	22.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Kd	7.48	7.48	33.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	7.47	7.47	34.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Kd	7.38	7.38	42.0	1
Cyclin-dependent kinase 2 CHEMBL301	Kd	7.14	7.14	72.0	1
TGF-beta receptor type-2 CHEMBL4267	Kd	7.1	7.1	80.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Kd	6.9	6.9	127.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	Kd	6.86	6.86	139.0	1
Bone morphogenetic protein receptor type-2 CHEMBL5467	Kd	6.82	6.82	153.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	6.81	6.81	154.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Kd	6.71	6.71	195.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Kd	6.68	6.68	207.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	Kd	6.58	6.58	265.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Kd	6.53	6.53	297.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Kd	6.5	6.5	318.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.49	6.49	323.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Kd	6.43	6.43	370.0	1
General transcription and DNA repair factor IIH helicase subunit XPD CHEMBL4105743	Kd	6.34	6.34	456.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	Kd	6.29	6.29	515.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	6.27	6.27	535.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Kd	6.14	6.14	731.0	1
Citron Rho-interacting kinase CHEMBL5579	Kd	6.12	6.12	763.0	1
Cyclin-dependent kinase 12 CHEMBL3559692	Kd	6.02	6.02	947.0	1
Cyclin-dependent kinase 13 CHEMBL1795192	Kd	6.0	6.0	1012.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	IC50	=	1.0	nM	9.0	Inhibition of CDK9/cyclin T1 (unknown origin)	27171036
CDK9/cyclin T1	IC50	=	1.0	nM	9.0	Inhibition of CDK9/cyclin T1 (unknown origin)	35814933
Cyclin-dependent kinase 9	IC50	=	1.0	nM	9.0	Inhibition of CDK9 (unknown origin)	35235745
Cyclin-dependent kinase 1	IC50	=	2.0	nM	8.7	Inhibition of CDK1 (unknown origin)	35235745
Dual specificity protein kinase CLK1	Kd	=	2.0	nM	8.7	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Dual specificity protein kinase CLK4	Kd	=	2.0	nM	8.7	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 1/cyclin B1	IC50	=	2.0	nM	8.7	Inhibition of CDK1/cyclin B1 (unknown origin)	35814933
Cyclin-dependent kinase 1/cyclin B1	IC50	=	2.0	nM	8.7	Inhibition of CDK1/cyclin B (unknown origin)	27171036
Cyclin-dependent kinase 4/cyclin D1	IC50	=	2.0	nM	8.7	Inhibition of recombinant CDK4/cyclin D1 (unknown origin)	27171036
Cyclin-dependent kinase 2/cyclin E1	IC50	=	2.0	nM	8.7	Inhibition of CDK2/cyclin E (unknown origin)	27171036
CDK3/Cyclin E	IC50	=	2.0	nM	8.7	Inhibition of CDK3/cyclin E (unknown origin)	27171036
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	2.0	nM	8.7	Inhibition of CDK5/p35 (unknown origin)	27171036
CDK6/cyclin D3	IC50	=	2.0	nM	8.7	Inhibition of CDK6/cyclin D3 (unknown origin)	27171036
Cyclin-dependent kinase 7/ cyclin H	IC50	=	2.0	nM	8.7	Inhibition of CDK7/cyclin H (unknown origin)	27171036
Cyclin-dependent kinase 16	Kd	=	3.0	nM	8.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 2	IC50	=	3.0	nM	8.52	Inhibition of CDK2 (unknown origin)	35235745
Cyclin-dependent kinase 2/cyclin E	IC50	=	3.0	nM	8.52	Inhibition of CDK2/cyclin E (unknown origin)	35814933
Cyclin-G-associated kinase	Kd	=	4.0	nM	8.4	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 4	IC50	=	4.0	nM	8.4	Inhibition of CDK4 (unknown origin)	35235745
Cyclin-dependent kinase 4/cyclin D1	IC50	=	4.0	nM	8.4	Inhibition of CDK4/Cyclin D1 (unknown origin)	35814933

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1
29191878	10.1126/science.aan4368	Actin-related protein 3	1
29191878	10.1126/science.aan4368	Actin-related protein 2	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 3	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 1	1
29191878	10.1126/science.aan4368	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 11	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	1
-	10.6019/EOS300108	HepG2	1
29191878	10.1126/science.aan4368	AP2-associated protein kinase 1	1
27171036	10.1021/acs.jmedchem.6b00150	Cyclin-dependent kinase 1/cyclin B1	1
27171036	10.1021/acs.jmedchem.6b00150	Cyclin-dependent kinase 4/cyclin D1	1
27171036	10.1021/acs.jmedchem.6b00150	CDK9/cyclin T1	1
27171036	10.1021/acs.jmedchem.6b00150	Cyclin-dependent kinase 2/cyclin E1	1
27171036	10.1021/acs.jmedchem.6b00150	CDK3/Cyclin E	1
27171036	10.1021/acs.jmedchem.6b00150	Cyclin-dependent kinase 5/CDK5 activator 1	1

Data from ChEMBL 36 via Core Engine