Compound Detail

CHEMBL1098827

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O=c1c2ccccc2nc2n1-c1ccccc1/C2=N\O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1098827
Phase	Preclinical
Structure Type	MOL
InChI Key	PMNWPSRSXHKOQI-GHRIWEEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.3

MW (Da)

1.93

ALogP

HBA

HBD

67.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 6 meas. best 6.82

IC50 4 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	Kd	6.82	6.82	150.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	6.56	6.56	275.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Kd	6.0	6.0	1000.0	1
High affinity nerve growth factor receptor CHEMBL2815	Kd	5.96	5.96	1100.0	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	5.5	5.46	3200.0	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Kd	5.42	5.42	3800.0	1
NT-3 growth factor receptor CHEMBL5608	Kd	4.89	4.89	13000.0	1
NCI/ADR-RES CHEMBL613829	IC50	4.12	4.12	75300.0	1
MCF7 CHEMBL387	IC50	4.09	4.09	82100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	Kd	=	150.0	nM	6.82	Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HE...	30347329
Mitogen-activated protein kinase 10	Kd	=	275.0	nM	6.56	Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed i...	30347329
Mitogen-activated protein kinase 9	Kd	=	1000.0	nM	6.0	Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HE...	30347329
High affinity nerve growth factor receptor	Kd	=	1100.0	nM	5.96	Binding affinity to human partial length TRKA (G475 to G790 residues) expressed ...	30347329
c-Jun N-terminal kinase, JNK	IC50	=	3200.0	nM	5.5	Inhibition of JNK in human MONO-MAC-6 cells assessed as reduction in LPS-induced...	30347329
c-Jun N-terminal kinase, JNK	IC50	=	3800.0	nM	5.42	Inhibition of JNK in human THP1-Blue cells assessed as reduction in LPS-induced ...	30347329
BDNF/NT-3 growth factors receptor	Kd	=	3800.0	nM	5.42	Binding affinity to human partial length TRKB (Q547 to G838 residues) expressed ...	30347329
NT-3 growth factor receptor	Kd	=	13000.0	nM	4.89	Binding affinity to human partial length TRKC (Q531 to G825 residues) expressed ...	30347329
NCI/ADR-RES	IC50	=	75300.0	nM	4.12	Antiproliferative activity against human MCF7ADR cells	38665827
MCF7	IC50	=	82100.0	nM	4.09	Antiproliferative activity against human MCF7 cells	38665827

PubMed	DOI	Target Context	# Activities
30347329	10.1016/j.ejmech.2018.10.023	c-Jun N-terminal kinase, JNK	5
30347329	10.1016/j.ejmech.2018.10.023	Mitogen-activated protein kinase 8	2
30347329	10.1016/j.ejmech.2018.10.023	Mitogen-activated protein kinase 9	2
30347329	10.1016/j.ejmech.2018.10.023	Mitogen-activated protein kinase 10	2
30347329	10.1016/j.ejmech.2018.10.023	High affinity nerve growth factor receptor	2
30347329	10.1016/j.ejmech.2018.10.023	Casein kinase I isoform delta	1
30347329	10.1016/j.ejmech.2018.10.023	BDNF/NT-3 growth factors receptor	1
30347329	10.1016/j.ejmech.2018.10.023	NT-3 growth factor receptor	1
30347329	10.1016/j.ejmech.2018.10.023	No relevant target	1
38665827	10.1039/d3md00698k	MCF7	1
38665827	10.1039/d3md00698k	NCI/ADR-RES	1

Data from ChEMBL 36 via Core Engine