Compound Detail

CHEMBL7064

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O=C1c2ccccc2-c2n[nH]c3cccc1c23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL7064
Phase	Preclinical
Structure Type	MOL
InChI Key	ACPOUJIDANTYHO-UHFFFAOYSA-N

Targets

111

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

220.2

MW (Da)

2.77

ALogP

HBA

HBD

45.8

PSA (Å²)

0.49

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	C14H8N2O
MW	220.23
Aromatic Rings	3
Heavy Atoms	17
NP-Likeness	-0.29

Activity Summary

IC50 107 meas. best 7.4

Kd 3 meas. best 7.66

EC50 1 meas. best 5.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 10 CHEMBL2637	Kd	7.66	7.66	22.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.4	7.044	40.0	5
Mitogen-activated protein kinase 8/9 CHEMBL4296098	IC50	7.4	7.4	40.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.4	7.128	40.0	5
Unchecked CHEMBL612545	IC50	7.22	6.6667	60.0	3
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.16	7.16	70.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Kd	7.08	7.08	84.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.05	7.05	90.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	7.05	7.0488	90.0	8
Dual specificity protein kinase TTK CHEMBL3983	IC50	7.01	6.5767	98.0	3
Mitogen-activated protein kinase 8 CHEMBL2276	Kd	7.0	7.0	100.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	IC50	6.96	6.96	110.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.52	6.52	300.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.39	6.39	410.0	1
Serine/threonine-protein kinase haspin CHEMBL1075163	IC50	6.29	6.29	510.0	1
Trypanosoma brucei CHEMBL612849	IC50	6.24	6.24	570.0	1
Casein kinase 2 CHEMBL3832943	IC50	6.19	6.19	650.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.06	6.06	880.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.06	6.06	870.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	5.99	5.99	1020.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	5.98	5.98	1050.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	5.97	5.97	1060.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.96	5.96	1090.0	1
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) CHEMBL2111377	IC50	5.8	5.8	1590.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	5.75	5.75	1800.0	1
Activated CDC42 kinase 1 CHEMBL4599	IC50	5.64	5.64	2290.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.62	5.62	2370.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.62	5.62	2400.0	1
KM12 CHEMBL614709	IC50	5.58	5.58	2620.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.53	5.53	2930.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.48	5.48	3280.0	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	5.47	5.375	3400.0	2
CAKI-1 CHEMBL614067	IC50	5.45	5.45	3560.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	5.41	5.41	3860.0	1
Insulin receptor CHEMBL1981	IC50	5.4	5.4	4010.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	5.33	5.33	4650.0	1
TK-10 CHEMBL614056	IC50	5.23	5.23	5930.0	1
ACHN CHEMBL614519	IC50	5.18	5.18	6640.0	1
A498 CHEMBL614516	IC50	5.15	5.15	7030.0	1
HCT-15 CHEMBL612263	IC50	5.09	5.09	8040.0	1
Dual specificity protein kinase TTK CHEMBL3983	EC50	5.05	5.05	8980.0	1
HCC 2998 CHEMBL613855	IC50	5.02	5.02	9620.0	1
NCI-H460 CHEMBL396	IC50	5.01	5.01	9860.0	1
UO-31 CHEMBL614388	IC50	4.98	4.98	10540.0	1
SW-620 CHEMBL612262	IC50	4.96	4.96	10910.0	1
IGROV-1 CHEMBL613984	IC50	4.95	4.95	11350.0	1
NCI-H522 CHEMBL614387	IC50	4.91	4.91	12190.0	1
MDA-MB-435 CHEMBL614697	IC50	4.89	4.89	12820.0	1
SR CHEMBL614300	IC50	4.88	4.88	13090.0	1
UACC-62 CHEMBL614610	IC50	4.84	4.84	14550.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 10	Kd	=	22.0	nM	7.66	Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed i...	30347329
Mitogen-activated protein kinase 8/9	IC50	=	40.0	nM	7.4	Inhibition of JNK1/2 (unknown origin)	33970631
Mitogen-activated protein kinase 9	IC50	=	40.0	nM	7.4	Inhibition of human JNK2 in presence of ATP	37776574
Mitogen-activated protein kinase 8	IC50	=	40.0	nM	7.4	Inhibition of human JNK1 in presence of ATP	37776574
Mitogen-activated protein kinase 9	IC50	=	40.0	nM	7.4	Inhibition of JNK2 (unknown origin)	36764123
Mitogen-activated protein kinase 8	IC50	=	40.0	nM	7.4	Inhibition of JNK1 (unknown origin)	36764123
Mitogen-activated protein kinase 8	IC50	=	40.0	nM	7.4	Inhibition of JNK1 (unknown origin)	37156184
Mitogen-activated protein kinase 9	IC50	=	40.0	nM	7.4	Inhibition of JNK2 (unknown origin)	35200035
Mitogen-activated protein kinase 8	IC50	=	40.0	nM	7.4	Inhibition of JNK1 (unknown origin)	35200035
Mitogen-activated protein kinase 9	IC50	=	40.0	nM	7.4	Inhibition of JNK2 (unknown origin)	37156184
Unchecked	IC50	=	60.0	nM	7.22	Inhibition of recombinant AUR1 (unknown origin)	21159646
High affinity nerve growth factor receptor	IC50	=	70.0	nM	7.16	Inhibition of recombinant TRKA (unknown origin)	21159646
Mitogen-activated protein kinase 9	Kd	=	84.0	nM	7.08	Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HE...	30347329
Mitogen-activated protein kinase 10	IC50	=	90.0	nM	7.05	Inhibition of JNK3 (unknown origin)	37156184
Receptor-type tyrosine-protein kinase FLT3	IC50	=	90.0	nM	7.05	Inhibition of recombinant FLT3 (unknown origin)	21159646
Mitogen-activated protein kinase 10	IC50	=	90.0	nM	7.05	Inhibition of human JNK3 in presence of ATP	37776574
Mitogen-activated protein kinase 10	IC50	=	90.0	nM	7.05	Inhibition of human JNK3 using ATF2 peptide as substrate incubated for 40 mins i...	36764123
Mitogen-activated protein kinase 10	IC50	=	90.0	nM	7.05	Inhibition of JNK3 (unknown origin)	35200035
Mitogen-activated protein kinase 10	IC50	=	90.0	nM	7.05	Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relati...	32603981
Mitogen-activated protein kinase 10	IC50	=	90.0	nM	7.05	Inhibition of JNK3 (unknown origin)	36764123

Literature References

PubMed	DOI	Target Context	# Activities
37776574	10.1016/j.ejmech.2023.115779	K562	39
21159646	10.1158/0008-5472.can-10-2101	Unchecked	6
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
32603981	10.1016/j.ejmech.2020.112445	Mitogen-activated protein kinase 8	3
32603981	10.1016/j.ejmech.2020.112445	Mitogen-activated protein kinase 9	3
27519462	10.1016/j.bmc.2016.07.069	Trypanosoma brucei	3
38081625	10.1021/acs.jnatprod.3c00894	PC-12	3
35764033	10.1016/j.bmc.2022.116894	A549	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2
35764033	10.1016/j.bmc.2022.116894	CCRF-CEM	2
35764033	10.1016/j.bmc.2022.116894	RPMI-8226	2
35764033	10.1016/j.bmc.2022.116894	HOP-62	2
35764033	10.1016/j.bmc.2022.116894	SR	2
35764033	10.1016/j.bmc.2022.116894	MOLT-4	2
35764033	10.1016/j.bmc.2022.116894	EKVX	2
35764033	10.1016/j.bmc.2022.116894	HOP-92	2
32603981	10.1016/j.ejmech.2020.112445	Mitogen-activated protein kinase 10	2
35764033	10.1016/j.bmc.2022.116894	HL-60(TB)	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2

Data from ChEMBL 36 via Core Engine