Compound Detail

CHEMBL191384

Enter ChEMBL ID:

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

N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL191384
Phase	Preclinical
Structure Type	MOL
InChI Key	AVLYNJZZQYEFEA-XDJHFCHBSA-N

484

Targets

677

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

372.5

MW (Da)

3.94

ALogP

HBA

HBD

86.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H16N6S
MW	372.46
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.33

Activity Summary

IC50 677 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	7.52	7.52	30.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.4	7.4	40.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	7.16	7.1	70.0	4
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	7.1	7.1	80.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.82	6.51	150.0	4
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.66	6.2067	220.0	3
TE-11 CHEMBL2366166	IC50	6.52	6.52	300.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.52	6.52	300.0	1
IGROV-1 CHEMBL613984	IC50	6.22	6.22	603.5	1
NCI-H2122 CHEMBL1075533	IC50	6.17	6.17	671.8	1
HMV-2 cell line CHEMBL614826	IC50	6.1	6.1	793.3	1
HuO-3N1 CHEMBL1075475	IC50	6.09	6.09	814.8	1
NCI-H727 CHEMBL1075545	IC50	6.05	6.05	893.3	1
SNG-M CHEMBL1075582	IC50	6.01	6.01	979.5	1
MIA PaCa-2 CHEMBL614725	IC50	6.01	6.01	975.5	1
OCUB-M CHEMBL2366121	IC50	5.97	5.97	1081.1	1
NCI-H1355 CHEMBL2366227	IC50	5.96	5.96	1109.6	1
KYSE-450 CHEMBL1075488	IC50	5.94	5.94	1143.7	1
CAL-12T CHEMBL1075406	IC50	5.89	5.89	1300.2	1
SW872 CHEMBL2366302	IC50	5.88	5.88	1322.2	1
BB49-HNC CHEMBL2366295	IC50	5.86	5.86	1388.2	1
MOLT-16 CHEMBL2366362	IC50	5.86	5.86	1384.5	1
KYSE-140 CHEMBL1075484	IC50	5.85	5.85	1408.2	1
TE-12 CHEMBL2366278	IC50	5.85	5.85	1404.7	1
MV4-11 CHEMBL613835	IC50	5.84	5.84	1430.5	1
DMS-273 CHEMBL614034	IC50	5.83	5.83	1485.1	1
CAL-85-1 CHEMBL1075415	IC50	5.82	5.82	1503.9	1
MCF7 CHEMBL387	IC50	5.82	5.82	1502.4	1
PA-1 CHEMBL614949	IC50	5.82	5.82	1530.6	1
HCC1806 CHEMBL1075457	IC50	5.81	5.81	1533.4	1
MFE-296 CHEMBL1075503	IC50	5.81	5.81	1552.6	1
SW1710 CHEMBL1075590	IC50	5.8	5.8	1586.8	1
LB1047-RCC CHEMBL2366136	IC50	5.78	5.78	1677.7	1
TYK-nu CHEMBL1075601	IC50	5.76	5.76	1752.1	1
ST486 CHEMBL2366293	IC50	5.76	5.76	1742.3	1
COR-L105 CHEMBL1075431	IC50	5.75	5.75	1774.7	1
SW982 CHEMBL2366238	IC50	5.75	5.75	1776.3	1
ALL-PO CHEMBL2366294	IC50	5.75	5.75	1790.7	1
HCC1187 CHEMBL2366202	IC50	5.74	5.74	1811.4	1
SR CHEMBL614300	IC50	5.73	5.73	1875.2	1
BXPC-3 CHEMBL614530	IC50	5.73	5.73	1858.0	1
NCI-H358 CHEMBL614135	IC50	5.72	5.72	1904.9	1
HCC1569 CHEMBL1075456	IC50	5.71	5.71	1964.2	1
DoTc2-4510 CHEMBL1075436	IC50	5.68	5.68	2076.3	1
LCLC-97TM1 CHEMBL1075489	IC50	5.67	5.67	2116.7	1
SW48 CHEMBL614055	IC50	5.67	5.67	2159.4	1
A 172 CHEMBL614512	IC50	5.67	5.67	2157.5	1
TE-15 CHEMBL2366086	IC50	5.65	5.65	2218.0	1
A101D CHEMBL2366306	IC50	5.65	5.65	2224.7	1
TE-10 CHEMBL2366308	IC50	5.65	5.65	2225.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	38.0	%	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-3	IC50	=	30.0	nM	7.52	Inhibition of PIM3 in the presence of 5uM ATP	17850214
Glycogen synthase kinase-3 beta	IC50	=	40.0	nM	7.4	Inhibition of GSK3-beta in the presence of 20uM ATP	17850214
Mitogen-activated protein kinase 10	IC50	=	70.0	nM	7.16	Inhibition of human JNK3	18077363
Mitogen-activated protein kinase 10	IC50	=	70.0	nM	7.16	Inhibition of JNK3	20146479
Mitogen-activated protein kinase 10	IC50	=	70.0	nM	7.16	Inhibition of JNK3	17451961
Serine/threonine-protein kinase pim-1	IC50	=	80.0	nM	7.1	Inhibition of PIM1 in the presence of 20uM ATP	17850214
Mitogen-activated protein kinase 10	IC50	=	120.0	nM	6.92	Inhibition of JNK3	19947601
Mitogen-activated protein kinase 8	IC50	=	150.0	nM	6.82	Inhibition of human JNK1	18077363
Mitogen-activated protein kinase 8	IC50	=	150.0	nM	6.82	Inhibition of human JNK1 by radiometric assay	18313304
Mitogen-activated protein kinase 8	IC50	=	150.0	nM	6.82	Inhibition of JNK1	20146479
Mitogen-activated protein kinase 9	IC50	=	220.0	nM	6.66	Inhibition of human JNK2	18077363
Mitogen-activated protein kinase 9	IC50	=	220.0	nM	6.66	Inhibition of JNK2	20146479
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	300.0	nM	6.52	Inhibition of DYRK2 in the presence of 50uM ATP	17850214
TE-11	IC50	=	300.21	nM	6.52	SANGER: Inhibition of human TE-11 cell growth in a cell viability assay.	-
IGROV-1	IC50	=	603.48	nM	6.22	SANGER: Inhibition of human IGROV-1 cell growth in a cell viability assay.	-
NCI-H2122	IC50	=	671.76	nM	6.17	SANGER: Inhibition of human NCI-H2122 cell growth in a cell viability assay.	-
HMV-2 cell line	IC50	=	793.3	nM	6.1	SANGER: Inhibition of human HMV-II cell growth in a cell viability assay.	-
HuO-3N1	IC50	=	814.78	nM	6.09	SANGER: Inhibition of human HuO-3N1 cell growth in a cell viability assay.	-
NCI-H727	IC50	=	893.27	nM	6.05	SANGER: Inhibition of human NCI-H727 cell growth in a cell viability assay.	-
MIA PaCa-2	IC50	=	975.5	nM	6.01	SANGER: Inhibition of human MIA-PaCa-2 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
17850214	10.1042/bj20070797	Unchecked	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
17850214	10.1042/bj20070797	Glycogen synthase kinase-3 beta	3
17850214	10.1042/bj20070797	Mitogen-activated protein kinase 8	3
17850214	10.1042/bj20070797	Serine/threonine-protein kinase pim-1	3
17850214	10.1042/bj20070797	Mitogen-activated protein kinase 9	3
17850214	10.1042/bj20070797	Serine/threonine-protein kinase pim-3	3
17850214	10.1042/bj20070797	Dual specificity tyrosine-phosphorylation-regulated kinase 2	3
17850214	10.1042/bj20070797	Ribosomal protein S6 kinase alpha-1	2
17850214	10.1042/bj20070797	Rho-associated protein kinase 2	2
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 5	2
17850214	10.1042/bj20070797	Serine/threonine-protein kinase PAK 6	2
17850214	10.1042/bj20070797	3-phosphoinositide-dependent protein kinase 1	2

Data from ChEMBL 36 via Core Engine