Compound Detail

CHEMBL5415503

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CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5415503
Phase	Preclinical
Structure Type	MOL
InChI Key	RONKBVWJPIOCJX-WJOKGBTCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

727.8

MW (Da)

6.80

ALogP

HBA

HBD

113.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C39H40F3N7O4
MW	727.79
Aromatic Rings	5
Heavy Atoms	53
NP-Likeness	-1.51

Activity Summary

Kd 24 meas. best 9.0

IC50 12 meas. best 8.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-G-associated kinase CHEMBL4355	Kd	9.0	9.0	1.0	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	8.89	8.89	1.3	1
Activated CDC42 kinase 1 CHEMBL4599	IC50	8.68	8.68	2.1	1
Unchecked CHEMBL612545	IC50	8.43	8.43	3.7	1
NCI-H1975 CHEMBL614348	IC50	8.38	8.38	4.2	1
Mitogen-activated protein kinase 14 CHEMBL260	Kd	8.36	8.36	4.4	1
Mitogen-activated protein kinase 9 CHEMBL4179	Kd	8.24	8.24	5.8	1
Tyrosine-protein kinase FRK CHEMBL4223	Kd	8.16	8.16	6.9	1
Mitogen-activated protein kinase 11 CHEMBL3961	Kd	8.03	8.03	9.4	1
Ephrin type-B receptor 6 CHEMBL5836	Kd	8.0	8.0	10.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	8.0	8.0	10.1	1
Serine/threonine-protein kinase SIK1 CHEMBL6082	Kd	7.96	7.96	11.0	1
Tyrosine-protein kinase HCK CHEMBL3234	Kd	7.96	7.96	11.0	1
Ephrin type-A receptor 8 CHEMBL4134	Kd	7.82	7.82	15.0	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	7.82	7.82	15.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Kd	7.8	7.8	16.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	7.75	7.75	18.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Kd	7.7	7.7	20.0	1
Ephrin type-A receptor 3 CHEMBL4954	Kd	7.64	7.64	23.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	7.64	7.64	23.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.56	7.56	27.7	1
Tyrosine-protein kinase Srms CHEMBL5703	Kd	7.55	7.55	28.0	1
Focal adhesion kinase 1 CHEMBL2695	Kd	7.47	7.47	34.0	1
Serine/threonine-protein kinase TNNI3K CHEMBL5260	Kd	7.41	7.41	39.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Kd	7.38	7.38	42.0	1
Fibroblast growth factor receptor 4 CHEMBL3973	Kd	7.37	7.37	43.0	1
Serine/threonine-protein kinase PAK 3 CHEMBL2999	Kd	7.36	7.36	44.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Kd	7.31	7.31	49.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.23	7.23	59.0	1
Tyrosine-protein kinase receptor Tie-1 CHEMBL5274	Kd	7.17	7.17	67.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	IC50	7.15	7.15	71.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.0	7.0	100.8	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	6.76	6.76	173.7	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.66	6.66	218.7	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.91	5.91	1230.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.78	5.78	1680.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1707.13	ng.hr.mL-1	Rattus norvegicus
AUC	1920.56	ng.hr.mL-1	Rattus norvegicus
CL	0.3308	mL.min-1.kg-1	Rattus norvegicus
Cmax	1963.48	nM	Rattus norvegicus
Cmax	164.2	nM	Rattus norvegicus
F	19.8	%	Rattus norvegicus
T1/2	5.09	hr	Rattus norvegicus
T1/2	7.71	hr	Rattus norvegicus
Tmax	0.08	hr	Rattus norvegicus
Tmax	6.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-G-associated kinase	Kd	=	1.0	nM	9.0	Binding affinity to GAK (unknown origin) assessed as dissociation constant by KI...	37134203
Dual specificity mitogen-activated protein kinase kinase 5	Kd	=	1.3	nM	8.89	Binding affinity to MEK5 (unknown origin) assessed as dissociation constant by K...	37134203
Activated CDC42 kinase 1	IC50	=	2.1	nM	8.68	Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin)...	37134203
Unchecked	IC50	=	3.71	nM	8.43	Antiproliferative activity against human ASK120067-resistant NCI-H1975 cells ove...	37134203
NCI-H1975	IC50	=	4.18	nM	8.38	Antiproliferative activity against human NCI-H1975 cells assessed as cell growth...	37134203
Mitogen-activated protein kinase 14	Kd	=	4.4	nM	8.36	Binding affinity to p38-alpha (unknown origin) assessed as dissociation constant...	37134203
Mitogen-activated protein kinase 9	Kd	=	5.8	nM	8.24	Binding affinity to JNK2 (unknown origin) assessed as dissociation constant by K...	37134203
Tyrosine-protein kinase FRK	Kd	=	6.9	nM	8.16	Binding affinity to FRK (unknown origin) assessed as dissociation constant by KI...	37134203
Mitogen-activated protein kinase 11	Kd	=	9.4	nM	8.03	Binding affinity to p38-beta (unknown origin) assessed as dissociation constant ...	37134203
Ephrin type-B receptor 6	Kd	=	10.0	nM	8.0	Binding affinity to EPHB6 (unknown origin) assessed as dissociation constant by ...	37134203
Epithelial discoidin domain-containing receptor 1	IC50	=	10.12	nM	8.0	Inhibition of DDR1 (unknown origin) using ATP as substrate incubated for 1 hrs b...	37134203
Tyrosine-protein kinase HCK	Kd	=	11.0	nM	7.96	Binding affinity to HCK (unknown origin) assessed as dissociation constant by KI...	37134203
Serine/threonine-protein kinase SIK1	Kd	=	11.0	nM	7.96	Binding affinity to SIK (unknown origin) assessed as dissociation constant by KI...	37134203
Ephrin type-A receptor 8	Kd	=	15.0	nM	7.82	Binding affinity to EPHA8 (unknown origin) assessed as dissociation constant by ...	37134203
Non-receptor tyrosine-protein kinase TNK1	Kd	=	15.0	nM	7.82	Binding affinity to TNK1 (unknown origin) assessed as dissociation constant by K...	37134203
Receptor tyrosine-protein kinase erbB-4	Kd	=	16.0	nM	7.8	Binding affinity to ERBB4 (unknown origin) assessed as dissociation constant by ...	37134203
Tyrosine-protein kinase Lck	Kd	=	18.0	nM	7.75	Binding affinity to LCK (unknown origin) assessed as dissociation constant by KI...	37134203
Mitogen-activated protein kinase 8	Kd	=	20.0	nM	7.7	Binding affinity to JNK1 (unknown origin) assessed as dissociation constant by K...	37134203
Mitogen-activated protein kinase 10	Kd	=	23.0	nM	7.64	Binding affinity to JNK3 (unknown origin) assessed as dissociation constant by K...	37134203
Ephrin type-A receptor 3	Kd	=	23.0	nM	7.64	Binding affinity to EPHA3 (unknown origin) assessed as dissociation constant by ...	37134203

Literature References

PubMed	DOI	Target Context	# Activities
37134203	10.1021/acs.jmedchem.3c00319	ADMET	10
37134203	10.1021/acs.jmedchem.3c00319	Activated CDC42 kinase 1	4
37134203	10.1021/acs.jmedchem.3c00319	Unchecked	3
37134203	10.1021/acs.jmedchem.3c00319	RAC-alpha serine/threonine-protein kinase	2
37134203	10.1021/acs.jmedchem.3c00319	Ephrin type-A receptor 3	1
37134203	10.1021/acs.jmedchem.3c00319	NCI-H1975	1
37134203	10.1021/acs.jmedchem.3c00319	Proto-oncogene tyrosine-protein kinase Src	1
37134203	10.1021/acs.jmedchem.3c00319	Tyrosine-protein kinase FRK	1
37134203	10.1021/acs.jmedchem.3c00319	Fibroblast growth factor receptor 4	1
37134203	10.1021/acs.jmedchem.3c00319	Focal adhesion kinase 1	1
37134203	10.1021/acs.jmedchem.3c00319	Receptor tyrosine-protein kinase erbB-4	1
37134203	10.1021/acs.jmedchem.3c00319	Ephrin type-B receptor 6	1
37134203	10.1021/acs.jmedchem.3c00319	Ephrin type-A receptor 8	1
37134203	10.1021/acs.jmedchem.3c00319	Platelet-derived growth factor receptor beta	1
37134203	10.1021/acs.jmedchem.3c00319	Mast/stem cell growth factor receptor Kit	1
37134203	10.1021/acs.jmedchem.3c00319	Proto-oncogene tyrosine-protein kinase receptor Ret	1
37134203	10.1021/acs.jmedchem.3c00319	Mitogen-activated protein kinase kinase kinase 20	1
37134203	10.1021/acs.jmedchem.3c00319	Discoidin domain-containing receptor 2	1
37134203	10.1021/acs.jmedchem.3c00319	Epithelial discoidin domain-containing receptor 1	1
37134203	10.1021/acs.jmedchem.3c00319	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine