Compound Detail

CHEMBL3672295

Enter ChEMBL ID:

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

Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3672295
Phase	Preclinical
Structure Type	MOL
InChI Key	OETLNMOJNONWOY-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

364.5

MW (Da)

4.49

ALogP

HBA

HBD

79.1

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H20N2O2S
MW	364.47
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-0.36

Activity Summary

IC50 45 meas. best 8.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lu-99 cell line CHEMBL614651	IC50	8.82	8.82	1.5	1
Unchecked CHEMBL612545	IC50	8.59	7.9957	2.6	7
Serine/threonine-protein kinase Nek1 CHEMBL5855	IC50	8.59	8.32	2.6	2
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	IC50	8.59	8.59	2.6	1
Daudi CHEMBL614281	IC50	8.43	8.43	3.7	1
MKN-1 CHEMBL614352	IC50	8.34	8.34	4.6	1
HCT-116 CHEMBL394	IC50	8.32	8.32	4.8	1
PA-1 CHEMBL614949	IC50	8.3	8.3	5.0	1
Caov-3 cell line CHEMBL614379	IC50	8.29	8.29	5.1	1
MIA PaCa-2 CHEMBL614725	IC50	8.28	8.28	5.2	1
UMUC3 CHEMBL612799	IC50	8.24	8.24	5.7	1
MKN-45 CHEMBL614354	IC50	8.21	8.21	6.1	1
SK-OV-3 CHEMBL614925	IC50	8.2	8.2	6.3	1
DU-4475 CHEMBL2366246	IC50	8.19	8.19	6.4	1
A549 CHEMBL392	IC50	8.19	8.19	6.5	1
CWR22R CHEMBL612657	IC50	8.1	8.1	8.0	1
T47D CHEMBL614361	IC50	8.08	8.08	8.4	1
HepG2 CHEMBL395	IC50	8.07	8.07	8.5	1
OV-90 CHEMBL4296481	IC50	8.06	8.06	8.8	1
MOLM-13 CHEMBL3706572	IC50	8.05	8.05	9.0	1
SW626 CHEMBL1075593	IC50	8.03	8.03	9.4	1
A2780 CHEMBL614004	IC50	8.0	8.0	10.0	1
MV4-11 CHEMBL613835	IC50	7.97	7.97	10.7	1
OVCAR-3 CHEMBL614213	IC50	7.92	7.92	12.0	1
MDA-MB-231 CHEMBL400	IC50	7.85	7.85	14.0	1
RMG-I CHEMBL1075564	IC50	7.82	7.82	15.0	1
ML-2 CHEMBL614356	IC50	7.75	7.75	17.9	1
U-937 CHEMBL612794	IC50	7.72	7.72	19.2	1
CAKI-2 CHEMBL613852	IC50	7.7	7.7	20.1	1
769-P CHEMBL1075385	IC50	7.68	7.68	20.7	1
THP-1 CHEMBL614245	IC50	7.63	7.63	23.5	1
KG-1a CHEMBL4296453	IC50	7.58	7.58	26.2	1
CAKI-1 CHEMBL614067	IC50	7.56	7.56	27.8	1
K562 CHEMBL385	IC50	7.43	7.43	36.8	1
786-0 CHEMBL613102	IC50	7.36	7.36	44.1	1
KG-1 CHEMBL612264	IC50	7.31	7.31	48.7	1
CDK12/Cyclin K CHEMBL4106169	IC50	6.14	6.14	726.7	1
BT-474 CHEMBL614529	IC50	5.2	5.2	6258.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lu-99 cell line	IC50	=	1.5	nM	8.82	Cytotoxicity against human LU99 cells assessed as decrease in cell viability aft...	30108692
Unchecked	IC50	=	2.6	nM	8.59	Kinase Assay: PBK activity was determined in the presence or absence of compound...	-
Lymphokine-activated killer T-cell-originated protein kinase	IC50	=	2.6	nM	8.59	Inhibition of full length N-terminal GST-fused human PBK expressed in baculoviru...	30108692
Serine/threonine-protein kinase Nek1	IC50	=	2.6	nM	8.59	Kinase Assay: PBK activity was determined in the presence or absence of compound...	-
Daudi	IC50	=	3.7	nM	8.43	Cytotoxicity against human Daudi cells assessed as decrease in cell viability af...	30108692
MKN-1	IC50	=	4.6	nM	8.34	Cytotoxicity against human MKN1 cells assessed as decrease in cell viability aft...	30108692
HCT-116	IC50	=	4.8	nM	8.32	Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a...	30108692
PA-1	IC50	=	5.0	nM	8.3	Cytotoxicity against human PA1 cells assessed as decrease in cell viability afte...	30108692
Caov-3 cell line	IC50	=	5.1	nM	8.29	Cytotoxicity against human Caov3 cells assessed as decrease in cell viability af...	30108692
MIA PaCa-2	IC50	=	5.2	nM	8.28	Cytotoxicity against human MIAPaCa2 cells assessed as decrease in cell viability...	30108692
Unchecked	IC50	=	5.6	nM	8.25	Cytotoxicity against human ES2 cells assessed as decrease in cell viability afte...	30108692
UMUC3	IC50	=	5.7	nM	8.24	Cytotoxicity against human UM-UC-3 cells assessed as decrease in cell viability ...	30108692
MKN-45	IC50	=	6.1	nM	8.21	Cytotoxicity against human MKN45 cells assessed as decrease in cell viability af...	30108692
SK-OV-3	IC50	=	6.3	nM	8.2	Cytotoxicity against human SKOV3 cells assessed as decrease in cell viability af...	30108692
DU-4475	IC50	=	6.4	nM	8.19	Cytotoxicity against human DU4475 cells assessed as decrease in cell viability a...	30108692
A549	IC50	=	6.5	nM	8.19	Cytotoxicity against human A549 cells assessed as decrease in cell viability aft...	30108692
Unchecked	IC50	=	7.1	nM	8.15	Cytotoxicity against human KOCL48 cells assessed as decrease in cell viability a...	30108692
CWR22R	IC50	=	8.0	nM	8.1	Cytotoxicity against human 22Rv1 cells assessed as decrease in cell viability af...	30108692
T47D	IC50	=	8.4	nM	8.08	Cytotoxicity against human T47D cells assessed as decrease in cell viability aft...	30108692
HepG2	IC50	=	8.5	nM	8.07	Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af...	30108692

Literature References

PubMed	DOI	Target Context	# Activities
30108692	10.1039/C6MD00385K	Unchecked	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
30108692	10.1039/C6MD00385K	Lu-99 cell line	2
30108692	10.1039/C6MD00385K	A549	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
30108692	10.1039/C6MD00385K	MKN-45	1
30108692	10.1039/C6MD00385K	769-P	1
30108692	10.1039/C6MD00385K	786-0	1
30108692	10.1039/C6MD00385K	Daudi	1
30108692	10.1039/C6MD00385K	MKN-1	1
30108692	10.1039/C6MD00385K	HCT-116	1
30108692	10.1039/C6MD00385K	MIA PaCa-2	1
30108692	10.1039/C6MD00385K	UMUC3	1
36827953	10.1016/j.ejmech.2023.115199	BT-474	1
30108692	10.1039/C6MD00385K	CWR22R	1
30108692	10.1039/C6MD00385K	T47D	1
30108692	10.1039/C6MD00385K	HepG2	1
30108692	10.1039/C6MD00385K	MDA-MB-231	1
30108692	10.1039/C6MD00385K	Caov-3 cell line	1

Data from ChEMBL 36 via Core Engine