Compound Detail

CHEMBL4743691

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COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(N)(=O)=O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743691
Phase	Preclinical
Structure Type	MOL
InChI Key	MGCPJSMHKDVTGW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

389.4

MW (Da)

2.22

ALogP

HBA

HBD

120.1

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16FN5O3S
MW	389.41
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.63

Activity Summary

IC50 12 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK9/cyclin T1 CHEMBL2111389	IC50	7.96	7.96	11.0	4
MOLM-13 CHEMBL3706572	IC50	6.55	6.55	280.0	2
HeLa CHEMBL399	IC50	6.0	6.0	1000.0	2
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	5.97	5.97	1078.0	3
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	5.97	5.97	1078.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	10.0	%	Rattus norvegicus
T1/2	0.7	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	IC50	=	11.0	nM	7.96	Inhibition of His-tagged human CDK9/cyclin T1 expressed in insect cells using bi...	32866383
CDK9/cyclin T1	IC50	=	11.0	nM	7.96	Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed ...	32870008
CDK9/cyclin T1	IC50	=	11.0	nM	7.96	Inhibition of recombinant human full length CDK9/cyclin T1 expressed in sf9 cell...	35814933
CDK9/cyclin T1	IC50	=	11.0	nM	7.96	Inhibition of human recombinant full length His-tagged CDK9/cyclin T1 extracted ...	38852339
MOLM-13	IC50	=	280.0	nM	6.55	Antiproliferative activity against human MOLM-13 cells incubated for 96 hrs by c...	32866383
MOLM-13	IC50	=	280.0	nM	6.55	Antiproliferative activity against human MOLM-13 cells incubated for 96 hrs by c...	32870008
HeLa	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human HeLa cells incubated for 96 hrs by crys...	32866383
HeLa	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human HeLa cells incubated for 96 hrs by crys...	32870008
Cyclin-dependent kinase 2/cyclin E1	IC50	=	1078.0	nM	5.97	Inhibition of His-tagged human CDK2/cyclin E1 expressed in insect cells using bi...	32866383
Cyclin-dependent kinase 2/cyclin E1	IC50	=	1078.0	nM	5.97	Inhibition of recombinant GST-tagged human CDK2/GST-tagged cyclin E expressed in...	32870008
Cyclin-dependent kinase 2/cyclin E	IC50	=	1078.0	nM	5.97	Inhibition of recombinant human CDK2/cyclin E expressed in sf9 cells preincubate...	35814933
Cyclin-dependent kinase 2/cyclin E1	IC50	=	1078.0	nM	5.97	Inhibition of human recombinant GST-tagged CDK2/Cyclin E extracted from Sf9 cell...	38852339

Literature References

PubMed	DOI	Target Context	# Activities
32866383	10.1021/acs.jmedchem.0c00744	ADMET	2
32866383	10.1021/acs.jmedchem.0c00744	HeLa	1
32866383	10.1021/acs.jmedchem.0c00744	CDK9/cyclin T1	1
32866383	10.1021/acs.jmedchem.0c00744	Cyclin-dependent kinase 2/cyclin E1	1
32866383	10.1021/acs.jmedchem.0c00744	No relevant target	1
32866383	10.1021/acs.jmedchem.0c00744	MOLM-13	1
32870008	10.1021/acs.jmedchem.0c00960	CDK9/cyclin T1	1
32870008	10.1021/acs.jmedchem.0c00960	Cyclin-dependent kinase 2/cyclin E1	1
32870008	10.1021/acs.jmedchem.0c00960	No relevant target	1
32870008	10.1021/acs.jmedchem.0c00960	Unchecked	1
32870008	10.1021/acs.jmedchem.0c00960	HeLa	1
32870008	10.1021/acs.jmedchem.0c00960	MOLM-13	1
35814933	10.1039/d2md00040g	CDK9/cyclin T1	1
35814933	10.1039/d2md00040g	Cyclin-dependent kinase 2/cyclin E	1
38852339	10.1016/j.ejmech.2024.116547	Cyclin-dependent kinase 2/cyclin E1	1
38852339	10.1016/j.ejmech.2024.116547	CDK9/cyclin T1	1

Data from ChEMBL 36 via Core Engine