Compound Detail

CHEMBL574058

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL574058
Phase	Preclinical
Structure Type	MOL
InChI Key	SLCFEJAMCRLYRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

429.3

MW (Da)

5.49

ALogP

HBA

HBD

59.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H15Cl2FN4O
MW	429.28
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.44

Activity Summary

IC50 19 meas. best 8.3

Ki 5 meas. best 7.98

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 5A CHEMBL5403	IC50	8.3	8.3	5.0	1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	Ki	7.98	6.514	10.4	5
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.78	7.78	16.8	1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984	IC50	6.96	6.265	109.0	4
NIH3T3 CHEMBL614822	IC50	6.77	6.77	170.0	1
A-431 CHEMBL614069	IC50	6.67	6.67	215.0	1
HCT-8 CHEMBL613510	IC50	6.58	6.38	260.0	3
SW-620 CHEMBL612262	IC50	6.54	6.54	285.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.41	6.41	390.0	1
HT-29 CHEMBL384	IC50	6.34	6.1633	461.0	3
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.03	6.03	934.0	1
Activin receptor type-1 CHEMBL5903	IC50	6.0	6.0	1000.0	1
Platelet-derived growth factor receptor CHEMBL2095189	IC50	5.84	5.84	1430.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 5A	IC50	=	5.0	nM	8.3	Inhibition of STAT5 DNA binding activity in human K562 cells after 24 hrs by ele...	-
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	10.4	nM	7.98	Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	10.4	nM	7.98	Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ...	29941193
Proto-oncogene tyrosine-protein kinase Src	IC50	=	16.8	nM	7.78	Inhibition of c-Src	10974196
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	109.0	nM	6.96	Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ...	29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	IC50	=	109.0	nM	6.96	Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo...	30388464
NIH3T3	IC50	=	170.0	nM	6.77	Inhibition of 3H-thymidine incorporation into NIH3T3 cells	10974196
A-431	IC50	=	215.0	nM	6.67	Inhibition of 3H-thymidine incorporation into A-431 cells	10974196
HCT-8	IC50	=	260.0	nM	6.58	Inhibition of HCT-8 clonogenic growth in soft agar without pretreatment	10974196
SW-620	IC50	=	285.0	nM	6.54	Inhibition of SW-620 cell proliferation	10974196
Epidermal growth factor receptor	IC50	=	390.0	nM	6.41	Inhibition of EGFR	10974196
HCT-8	IC50	=	450.0	nM	6.35	Inhibition of HCT-8 cell proliferation	10974196
HT-29	IC50	=	461.0	nM	6.34	Inhibition of HT-29 cell proliferation	10974196
HT-29	IC50	=	464.0	nM	6.33	Inhibition of HT-29 clonogenic growth in soft agar with pretreatment	10974196
HCT-8	IC50	=	610.0	nM	6.21	Inhibition of HCT-8 clonogenic growth in soft agar with pretreatment	10974196
Fibroblast growth factor receptor 1	IC50	=	934.0	nM	6.03	Inhibition of bFGFR	10974196
Activin receptor type-1	IC50	=	1000.0	nM	6.0	Inhibition of human ALK2 using casein as substrate incubated for 30 mins in pres...	33601309
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	1350.0	nM	5.87	Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl...	30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	Ki	=	1348.96	nM	5.87	Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl...	30388464
Platelet-derived growth factor receptor	IC50	=	1430.0	nM	5.84	Inhibition of PDGFR	10974196

Literature References

PubMed	DOI	Target Context	# Activities
30388464	10.1016/j.ejmech.2018.10.050	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	5
29941193	10.1016/j.bmc.2018.06.027	Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase	4
10974196	10.1016/s0006-2952(00)00405-6	HCT-8	3
10974196	10.1016/s0006-2952(00)00405-6	HT-29	3
10974196	10.1016/s0006-2952(00)00405-6	Unchecked	2
10974196	10.1016/s0006-2952(00)00405-6	Proto-oncogene tyrosine-protein kinase Src	1
10974196	10.1016/s0006-2952(00)00405-6	Fibroblast growth factor receptor 1	1
10974196	10.1016/s0006-2952(00)00405-6	Platelet-derived growth factor receptor	1
10974196	10.1016/s0006-2952(00)00405-6	Tyrosine-protein kinase Lck	1
10974196	10.1016/s0006-2952(00)00405-6	Epidermal growth factor receptor	1
10974196	10.1016/s0006-2952(00)00405-6	SW-620	1
10974196	10.1016/s0006-2952(00)00405-6	A-431	1
10974196	10.1016/s0006-2952(00)00405-6	NIH3T3	1
-	10.1039/C1MD00175B	Signal transducer and activator of transcription 5A	1
33601309	10.1016/j.ejmech.2021.113252	Activin receptor type-1	1

Data from ChEMBL 36 via Core Engine