Compound Detail

CHEMBL412142

LADUVIGLUSIB

Phase I

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Phase I

Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL412142
Name	LADUVIGLUSIB
Phase	Phase I
Structure Type	MOL
InChI Key	AQGNHMOJWBZFQQ-UHFFFAOYSA-N

Known Names

CHIR-911 CHIR-99021 CHR-00921 CHR00921 CT-99021 CT99021 FX03 Laduviglusib

271

Targets

705

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

465.4

MW (Da)

4.94

ALogP

HBA

HBD

115.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Chemical Probe

USAN Year

2021

Extended Properties

Molecular Formula	C22H18Cl2N8
MW	465.35
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.65

Indications

Hearing Loss, Sensorineural Respiratory Syncytial Virus Infections

Activity Summary

IC50 691 meas. best 8.7

Ki 10 meas. best 8.4

EC50 4 meas. best 6.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	8.7	7.0629	2.0	17
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	8.7	8.27	2.0	3
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.4	8.4	4.0	1
Unchecked CHEMBL612545	IC50	8.3	8.3	5.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	8.0	8.0	10.0	1
Unchecked CHEMBL612545	EC50	6.89	6.37	130.0	3
SW982 CHEMBL2366238	IC50	6.67	6.67	214.2	1
GCT CHEMBL1075448	IC50	6.51	6.51	306.7	1
769-P CHEMBL1075385	IC50	6.23	6.23	585.0	1
LOX IMVI CHEMBL614096	IC50	6.23	6.23	588.3	1
D-336MG CHEMBL2366113	IC50	6.07	6.07	846.2	1
S-117 CHEMBL1075568	IC50	6.04	6.04	921.3	1
D-247MG CHEMBL2366237	IC50	6.02	6.02	948.5	1
TYK-nu CHEMBL1075601	IC50	5.97	5.97	1079.1	1
A498 CHEMBL614516	IC50	5.88	5.88	1304.7	1
Glycogen synthase kinase-3 beta CHEMBL262	EC50	5.82	5.82	1500.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.8	5.8	1584.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.8	5.8	1584.9	1
BCPAP CHEMBL1075394	IC50	5.78	5.78	1669.0	1
KYSE-180 CHEMBL1075485	IC50	5.76	5.76	1727.9	1
HCC1395 CHEMBL1075454	IC50	5.75	5.75	1782.7	1
MIA PaCa-2 CHEMBL614725	IC50	5.75	5.75	1759.8	1
RS4-11 CHEMBL2366159	IC50	5.71	5.71	1954.2	1
NCI-H2122 CHEMBL1075533	IC50	5.64	5.64	2276.8	1
SNU-423 CHEMBL1075584	IC50	5.6	5.6	2497.9	1
SK-LMS-1 CHEMBL2366096	IC50	5.58	5.58	2641.3	1
RPMI-7951 CHEMBL612447	IC50	5.57	5.57	2701.9	1
COLO-829 CHEMBL2366275	IC50	5.56	5.56	2765.4	1
SCC-9 CHEMBL1075571	IC50	5.53	5.53	2954.8	1
A704 CHEMBL614567	IC50	5.51	5.51	3081.2	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.5	5.5	3162.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.5	5.5	3162.3	1
HOP-62 CHEMBL614643	IC50	5.47	5.47	3360.5	1
HCC1569 CHEMBL1075456	IC50	5.46	5.46	3483.1	1
A 172 CHEMBL614512	IC50	5.42	5.42	3755.0	1
MOLT-16 CHEMBL2366362	IC50	5.41	5.41	3885.6	1
OE19 CHEMBL1075555	IC50	5.4	5.4	3964.5	1
TE-15 CHEMBL2366086	IC50	5.4	5.4	3953.4	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
MHH-ES-1 CHEMBL1075505	IC50	5.39	5.39	4045.4	1
NKM-1 CHEMBL2366133	IC50	5.38	5.38	4139.7	1
RCC10RGB CHEMBL2366191	IC50	5.37	5.37	4294.8	1
BXPC-3 CHEMBL614530	IC50	5.33	5.33	4703.9	1
ALL-PO CHEMBL2366294	IC50	5.32	5.32	4838.6	1
SK-OV-3 CHEMBL614925	IC50	5.3	5.3	4993.4	1
SW1710 CHEMBL1075590	IC50	5.27	5.27	5424.6	1
NCI-H2452 CHEMBL1075540	IC50	5.26	5.26	5456.3	1
D-392MG CHEMBL2366161	IC50	5.26	5.26	5491.4	1
WM-115 CHEMBL1075611	IC50	5.24	5.24	5815.1	1
BL-41 CHEMBL2366173	IC50	5.24	5.24	5812.7	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	97723.5	ng.hr.mL-1	Mus musculus
AUC	381587.0	ng.hr.mL-1	Mus musculus
AUC	1416.67	ng.hr.mL-1	Rattus norvegicus
CL	96.0	mL.min-1.g-1	Homo sapiens
CL	108.0	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	43.0	ml/min	Rattus norvegicus
Cmax	859.57	nM	Rattus norvegicus
F	36.0	%	Rattus norvegicus
F	36.0	%	Rattus norvegicus
T1/2	1.817	hr	Homo sapiens
T1/2	1.533	hr	Rattus norvegicus
T1/2	1.533	hr	Rattus norvegicus
T1/2	1.533	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 alpha	IC50	=	2.0	nM	8.7	Caliper Assay: A selection of compounds was screened against a selected panel of...	-
Glycogen synthase kinase-3 beta	IC50	=	2.0	nM	8.7	Caliper Assay: A selection of compounds was screened against a selected panel of...	-
Glycogen synthase kinase-3 beta	IC50	=	3.0	nM	8.52	Inhibition of N-terminal His6-tagged GSK-3 beta (unknown origin) expressed in Ro...	37536264
Glycogen synthase kinase-3 beta	IC50	=	3.0	nM	8.52	Inhibition of human wildtype full length GSK-3beta	37536264
Glycogen synthase kinase-3 beta	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	IC50	=	4.19	nM	8.38	Inhibition of from NanoLuc-fused GSK-3-beta (unknown origin) transfected in HEK2...	34959172
Glycogen synthase kinase-3 beta	IC50	=	4.9	nM	8.31	Inhibition of human GSK3beta using biotin-CREB peptide substrate after 1 hr by s...	29016121
Glycogen synthase kinase-3 beta	IC50	=	5.0	nM	8.3	Inhibition of GSK-3beta (unknown origin)	37536264
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint...	29016121
Glycogen synthase kinase-3 beta	IC50	=	7.0	nM	8.15	Inhibition of GSK3-beta	15559249
Glycogen synthase kinase-3 beta	IC50	=	7.0	nM	8.15	Inhibition of GSK3beta (unknown origin)	33097303
Glycogen synthase kinase-3 alpha	IC50	=	7.8	nM	8.11	Inhibition of human GSK3alpha using biotin-CREB peptide substrate after 1 hr by ...	29016121
Glycogen synthase kinase-3 alpha	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	IC50	=	9.9	nM	8.0	Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincu...	33440320
Glycogen synthase kinase-3 alpha	IC50	=	10.0	nM	8.0	Inhibition of GSK3alpha	15559249
Glycogen synthase kinase-3 beta	IC50	=	30.0	nM	7.52	Inhibition of GSK3-beta	22261023
Glycogen synthase kinase-3 beta	IC50	=	30.0	nM	7.52	Inhibition of human recombinant GSK3-beta after 1 hr by KinaseGlo luciferase ass...	22261023
Unchecked	EC50	=	130.0	nM	6.89	Inhibition of GSK3 in CHO cells expressing insulin receptor assessed as activati...	31926786
SW982	IC50	=	214.16	nM	6.67	SANGER: Inhibition of human SW982 cell growth in a cell viability assay.	-
GCT	IC50	=	306.72	nM	6.51	SANGER: Inhibition of human GCT cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
29016121	10.1021/acs.jmedchem.7b00922	Rattus norvegicus	33
-	10.6019/CHEMBL5303304	Fibroblast	15
-	10.6019/CHEMBL5303304	HEK-293T	10
29016121	10.1021/acs.jmedchem.7b00922	Mus musculus	10
26254279	10.18632/oncotarget.4214	Glycogen synthase kinase-3 beta	9
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL5303304	U2OS	8
29016121	10.1021/acs.jmedchem.7b00922	Unchecked	8
18345612	10.1021/jm701582f	Molecular identity unknown	4
22261023	10.1016/j.bmc.2011.12.046	Glycogen synthase kinase-3 beta	4
22261023	10.1016/j.bmc.2011.12.046	Mus musculus	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL3301361	ADMET	4
34818008	10.1021/acs.jmedchem.1c01173	Cardiac muscle cell	3
34818008	10.1021/acs.jmedchem.1c01173	Unchecked	3
37536264	10.1016/j.bmc.2023.117406	Glycogen synthase kinase-3 beta	3
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
17850214	10.1042/bj20070797	Unchecked	2
31926786	10.1016/j.bmcl.2019.126930	Unchecked	2
-	10.6019/CHEMBL3301361	No relevant target	2

Data from ChEMBL 36 via Core Engine