Compound Detail

CHEMBL1996234

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CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996234
Phase	Preclinical
Structure Type	MOL
InChI Key	PKCDDUHJAFVJJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

421.5

MW (Da)

4.82

ALogP

HBA

HBD

89.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C26H23N5O
MW	421.50
Aromatic Rings	5
Heavy Atoms	32
NP-Likeness	-0.48

Activity Summary

Ki 22 meas. best 8.2

Kd 1 meas. best 7.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin receptor CHEMBL1981	Ki	8.2	8.2	6.3	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.5	7.5	31.6	1
Insulin-like growth factor 1 receptor CHEMBL1957	Kd	7.25	7.25	55.8	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.0	7.0	100.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.5	6.5	316.2	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.3	6.3	501.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.2	6.2	631.0	1
Aurora kinase B CHEMBL2185	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.9	5.9	1258.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.5	5.5	3162.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin receptor	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Kd	=	55.8	nM	7.25	IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C wit...	-
Vascular endothelial growth factor receptor 3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3885741	Insulin-like growth factor 1 receptor	3

Data from ChEMBL 36 via Core Engine