Compound Detail

CHEMBL514499

GW843682X

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COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514499
Name	GW843682X
Phase	Preclinical
Structure Type	MOL
InChI Key	JSKUWFIZUALZLX-UHFFFAOYSA-N

412

Targets

445

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

477.5

MW (Da)

4.80

ALogP

HBA

HBD

88.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H18F3N3O4S
MW	477.46
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.06

Activity Summary

IC50 406 meas. best 8.7

Ki 39 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	8.7	8.0883	2.0	6
RPMI 8402 CHEMBL612517	IC50	8.33	8.33	4.7	1
KE-37 CHEMBL2366287	IC50	8.32	8.32	4.8	1
TE-8 CHEMBL2366182	IC50	8.23	8.23	5.9	1
PSN1 CHEMBL614241	IC50	8.23	8.23	5.8	1
KARPAS-45 CHEMBL2366305	IC50	8.21	8.21	6.1	1
ES6 CHEMBL2366373	IC50	8.21	8.21	6.2	1
GI-1 CHEMBL2366272	IC50	8.14	8.14	7.3	1
SNU-C2B CHEMBL2366279	IC50	8.12	8.12	7.5	1
LS-411N CHEMBL2366189	IC50	8.1	8.1	8.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	8.1	8.1	7.9	1
BL-70 CHEMBL2366317	IC50	8.07	8.07	8.5	1
ALL-PO CHEMBL2366294	IC50	8.06	8.06	8.8	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	IC50	8.05	7.828	9.0	5
697 CHEMBL2366253	IC50	8.01	8.01	9.9	1
ES8 CHEMBL2366069	IC50	7.98	7.98	10.5	1
TE-11 CHEMBL2366166	IC50	7.97	7.97	10.7	1
TE-15 CHEMBL2366086	IC50	7.96	7.96	10.8	1
BL-41 CHEMBL2366173	IC50	7.96	7.96	10.9	1
BE-13 CHEMBL2366303	IC50	7.96	7.96	11.0	1
RL95-2 CHEMBL2366168	IC50	7.95	7.95	11.3	1
A101D CHEMBL2366306	IC50	7.95	7.95	11.3	1
IA-LM CHEMBL2366366	IC50	7.95	7.95	11.2	1
MOLT-13 CHEMBL2366103	IC50	7.92	7.92	12.1	1
NCI-H1355 CHEMBL2366227	IC50	7.92	7.92	11.9	1
NCI-H446 CHEMBL612440	IC50	7.92	7.92	12.0	1
OCUB-M CHEMBL2366121	IC50	7.91	7.91	12.2	1
GT3TKB CHEMBL2366148	IC50	7.91	7.91	12.3	1
TE-10 CHEMBL2366308	IC50	7.9	7.9	12.6	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	7.9	7.9	12.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.9	7.9	12.6	1
RS4-11 CHEMBL2366159	IC50	7.89	7.89	12.8	1
TALL-1 CHEMBL2366254	IC50	7.89	7.89	13.0	1
EW-16 CHEMBL2366358	IC50	7.88	7.88	13.2	1
CESS CHEMBL2366361	IC50	7.88	7.88	13.2	1
NCI-H1963 CHEMBL2366075	IC50	7.86	7.86	13.8	1
HCE-4 CHEMBL2366207	IC50	7.86	7.86	13.9	1
TE-1 CHEMBL2366092	IC50	7.85	7.85	14.3	1
NCI-H1648 CHEMBL2366214	IC50	7.84	7.84	14.4	1
SR CHEMBL614300	IC50	7.84	7.84	14.5	1
CCRF-CEM CHEMBL382	IC50	7.83	7.83	14.8	1
NCI-H82 CHEMBL2366077	IC50	7.82	7.82	15.2	1
A388 CHEMBL2366355	IC50	7.82	7.82	15.2	1
LC-2-ad CHEMBL2366260	IC50	7.81	7.81	15.6	1
MS-1 CHEMBL2366125	IC50	7.8	7.8	16.0	1
KY821 CHEMBL2366190	IC50	7.8	7.8	15.9	1
LOUCY CHEMBL2366252	IC50	7.8	7.8	15.9	1
HT-144 CHEMBL2366291	IC50	7.79	7.79	16.4	1
LXF-289 cell line CHEMBL614107	IC50	7.79	7.79	16.2	1
SK-NEP-1 CHEMBL1075580	IC50	7.78	7.78	16.5	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	489.0	ng.hr.mL-1	Mus musculus
CL	47.4	mL.min-1.kg-1	Mus musculus
F	14.0	%	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK1	IC50	=	2.0	nM	8.7	Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by sc...	19097784
Serine/threonine-protein kinase PLK1	IC50	=	2.0	nM	8.7	Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichop...	19237286
Serine/threonine-protein kinase PLK1	IC50	=	2.2	nM	8.66	Affinity Biochemical interaction (Radiometric kinase assay) EUB0000698a PLK1	-
Serine/threonine-protein kinase PLK1	IC50	=	2.2	nM	8.66	Inhibition of human PLK1 expressed in baculovirus infected in Trichoplusia ni ce...	17267659
RPMI 8402	IC50	=	4.669	nM	8.33	SANGER: Inhibition of human RPMI-8402 cell growth in a cell viability assay.	-
KE-37	IC50	=	4.772	nM	8.32	SANGER: Inhibition of human KE-37 cell growth in a cell viability assay.	-
PSN1	IC50	=	5.826	nM	8.23	SANGER: Inhibition of human PSN1 cell growth in a cell viability assay.	-
TE-8	IC50	=	5.89	nM	8.23	SANGER: Inhibition of human TE-8 cell growth in a cell viability assay.	-
ES6	IC50	=	6.193	nM	8.21	SANGER: Inhibition of human ES6 cell growth in a cell viability assay.	-
KARPAS-45	IC50	=	6.125	nM	8.21	SANGER: Inhibition of human KARPAS-45 cell growth in a cell viability assay.	-
GI-1	IC50	=	7.303	nM	8.14	SANGER: Inhibition of human GI-1 cell growth in a cell viability assay.	-
SNU-C2B	IC50	=	7.531	nM	8.12	SANGER: Inhibition of human SNU-C2B cell growth in a cell viability assay.	-
Serine/threonine-protein kinase PLK3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LS-411N	IC50	=	8.0	nM	8.1	SANGER: Inhibition of human LS-411N cell growth in a cell viability assay.	-
BL-70	IC50	=	8.546	nM	8.07	SANGER: Inhibition of human BL-70 cell growth in a cell viability assay.	-
ALL-PO	IC50	=	8.759	nM	8.06	SANGER: Inhibition of human ALL-PO cell growth in a cell viability assay.	-
Serine/threonine-protein kinase PLK3	IC50	=	9.0	nM	8.05	Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplu...	19237286
Serine/threonine-protein kinase PLK3	IC50	=	9.0	nM	8.05	Inhibition of PLK3	19097784
Serine/threonine-protein kinase PLK3	IC50	=	9.1	nM	8.04	Affinity Biochemical interaction (Radiometric kinase assay) EUB0000698a PLK3	-
Serine/threonine-protein kinase PLK3	IC50	=	9.1	nM	8.04	Inhibition of human PLK3 expressed in baculovirus infected in Trichoplusia ni ce...	17267659

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	Fibroblast	345
-	10.6019/CHEMBL4689842	HEK-293T	344
-	10.6019/CHEMBL4689842	U2OS	343
17267659	10.1158/1535-7163.mct-06-0543	NCI-H460	34
17267659	10.1158/1535-7163.mct-06-0543	NHDF	34
-	10.6019/CHEMBL1961873	Tyrosine-protein kinase ABL1	14
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL1961873	Epidermal growth factor receptor	10
-	10.6019/CHEMBL1961873	Platelet-derived growth factor receptor alpha	8
17267659	10.1158/1535-7163.mct-06-0543	Unchecked	8
-	10.6019/CHEMBL1961873	Mast/stem cell growth factor receptor Kit	8
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
17267659	10.1158/1535-7163.mct-06-0543	ADMET	6
-	10.6019/CHEMBL1961873	Proto-oncogene tyrosine-protein kinase receptor Ret	6
-	10.6019/CHEMBL1961873	Protein kinase C beta type	4
-	10.6019/CHEMBL1961873	Cyclin-dependent kinase 2	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL1961873	Receptor-type tyrosine-protein kinase FLT3	4
-	10.6019/CHEMBL1961873	Serine/threonine-protein kinase B-raf	4

Data from ChEMBL 36 via Core Engine