Compound Detail

CHEMBL3991935

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CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3991935
Phase	Preclinical
Structure Type	MOL
InChI Key	OOVTUOCTLAERQD-OJMBIDBESA-N
Parent Compound	CHEMBL3969723
Active Moiety	CHEMBL3969723

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

401.9

MW (Da)

3.30

ALogP

HBA

HBD

94.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H21Cl2NO5
MW	438.31
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	1.07

Activity Summary

Kd 15 meas. best 8.7

IC50 3 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent RNA helicase DDX42 CHEMBL4105782	Kd	8.7	8.7	2.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	7.7	7.7	20.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Kd	7.68	7.68	21.0	1
Cyclin-dependent kinase-like 5 CHEMBL1163112	Kd	7.62	7.62	24.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Kd	7.55	7.55	28.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	7.2	7.2	63.0	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	7.1	7.1	79.0	1
Serine/threonine-protein kinase ICK CHEMBL1163126	Kd	6.05	6.05	892.0	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Kd	5.87	5.87	1336.0	1
Serine/threonine-protein kinase NLK CHEMBL5364	Kd	5.83	5.83	1482.0	1
Protein kinase C delta type CHEMBL2996	Kd	5.62	5.62	2394.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Kd	5.59	5.59	2539.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	5.57	5.57	2722.0	1
Cyclin-dependent kinase 12 CHEMBL3559692	Kd	5.5	5.5	3162.0	1
Cyclin-dependent kinase 16 CHEMBL4597	Kd	5.42	5.42	3762.0	1
Cyclin-dependent kinase 1 CHEMBL308	Kd	5.37	5.37	4226.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Kd	5.23	5.23	5922.0	1
Hepatocyte growth factor receptor CHEMBL3717	Kd	5.18	5.18	6667.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent RNA helicase DDX42	Kd	=	2.0	nM	8.7	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 9	IC50	=	20.0	nM	7.7	Inhibition of CDK9 (unknown origin)	32707525
Serine/threonine-protein kinase PLK1	Kd	=	21.0	nM	7.68	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase-like 5	Kd	=	24.0	nM	7.62	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 9	Kd	=	28.0	nM	7.55	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 4	IC50	=	63.0	nM	7.2	Inhibition of CDK4 (unknown origin)	32707525
Cyclin-dependent kinase 1	IC50	=	79.0	nM	7.1	Inhibition of CDK1 (unknown origin)	32707525
Serine/threonine-protein kinase ICK	Kd	=	892.0	nM	6.05	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Kd	=	1336.0	nM	5.87	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase NLK	Kd	=	1482.0	nM	5.83	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Protein kinase C delta type	Kd	=	2394.0	nM	5.62	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase D3	Kd	=	2539.0	nM	5.59	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Glycogen synthase kinase-3 beta	Kd	=	2722.0	nM	5.57	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 12	Kd	=	3162.0	nM	5.5	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 16	Kd	=	3762.0	nM	5.42	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 1	Kd	=	4226.0	nM	5.37	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
RAC-gamma serine/threonine-protein kinase	Kd	=	5922.0	nM	5.23	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Hepatocyte growth factor receptor	Kd	=	6667.0	nM	5.18	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
29191878	10.1126/science.aan4368	Activin receptor type-1	1
29191878	10.1126/science.aan4368	RAC-alpha serine/threonine-protein kinase	1
29191878	10.1126/science.aan4368	Adenylate kinase 2, mitochondrial	1
38157838	10.1016/j.bmc.2023.117561	Unchecked	1
29191878	10.1126/science.aan4368	Adenosine kinase	1
29191878	10.1126/science.aan4368	Atypical kinase COQ8A, mitochondrial	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	AP2-associated protein kinase 1	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	Long-chain-fatty-acid--CoA ligase 5	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 10	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1

Data from ChEMBL 36 via Core Engine