Compound Detail

CHEMBL472940

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Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL472940
Phase	Preclinical
Structure Type	MOL
InChI Key	RFAXLXKIAKIUDT-UHFFFAOYSA-N

216

Targets

671

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

350.5

MW (Da)

6.20

ALogP

HBA

HBD

40.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H14O2S2
MW	350.46
Aromatic Rings	4
Heavy Atoms	24
NP-Likeness	0.07

Activity Summary

IC50 671 meas. best 6.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.89	6.89	130.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	6.29	5.85	510.0	3
NALM-6 CHEMBL614187	IC50	6.01	6.01	976.9	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	IC50	6.0	5.8	1000.0	2
SW1710 CHEMBL1075590	IC50	5.93	5.93	1178.3	1
YT CHEMBL2366114	IC50	5.86	5.86	1390.4	1
BL-70 CHEMBL2366317	IC50	5.69	5.69	2038.0	1
SIG-M5 CHEMBL2366251	IC50	5.68	5.68	2102.2	1
MCF7 CHEMBL387	IC50	5.66	5.66	2180.7	1
GB-1 CHEMBL2366292	IC50	5.58	5.58	2634.9	1
KU812 cell line CHEMBL613997	IC50	5.56	5.56	2759.5	1
QIMR-WIL CHEMBL2366337	IC50	5.54	5.54	2908.9	1
BL-41 CHEMBL2366173	IC50	5.51	5.51	3098.4	1
CMK CHEMBL2366177	IC50	5.5	5.5	3146.0	1
U-698-M CHEMBL2366098	IC50	5.49	5.49	3238.6	1
Daoy CHEMBL612519	IC50	5.49	5.49	3246.6	1
786-0 CHEMBL613102	IC50	5.48	5.48	3318.1	1
REH CHEMBL2366320	IC50	5.47	5.47	3366.6	1
MHH-PREB-1 CHEMBL2366127	IC50	5.46	5.46	3466.9	1
KE-37 CHEMBL2366287	IC50	5.46	5.46	3502.3	1
CAL-51 CHEMBL1075411	IC50	5.45	5.45	3545.2	1
CA46 CHEMBL612566	IC50	5.44	5.44	3661.8	1
HEL CHEMBL613888	IC50	5.43	5.43	3727.7	1
NB6 CHEMBL2366318	IC50	5.42	5.42	3837.5	1
8305C CHEMBL1075386	IC50	5.38	5.38	4167.6	1
EW-13 CHEMBL2366124	IC50	5.38	5.38	4201.5	1
NB13 CHEMBL2366225	IC50	5.37	5.37	4225.6	1
EB2 CHEMBL2366338	IC50	5.35	5.35	4491.4	1
HOS CHEMBL614736	IC50	5.35	5.35	4497.4	1
HLE CHEMBL1075464	IC50	5.34	5.34	4521.5	1
ST486 CHEMBL2366293	IC50	5.31	5.31	4865.4	1
NCI-H2009 CHEMBL1075528	IC50	5.3	5.3	5043.5	1
BFTC-905 CHEMBL1075396	IC50	5.29	5.29	5147.7	1
NH-12 CHEMBL2366263	IC50	5.29	5.29	5117.6	1
RKO CHEMBL614879	IC50	5.28	5.28	5284.7	1
PF-382 CHEMBL2366235	IC50	5.27	5.27	5352.3	1
SR CHEMBL614300	IC50	5.27	5.27	5372.6	1
WSU-NHL CHEMBL2366193	IC50	5.26	5.26	5520.7	1
CAL-12T CHEMBL1075406	IC50	5.25	5.25	5641.4	1
Daudi CHEMBL614281	IC50	5.25	5.25	5684.8	1
MC-CAR CHEMBL2366274	IC50	5.24	5.24	5706.4	1
RPMI 8402 CHEMBL612517	IC50	5.24	5.24	5768.8	1
CCRF-CEM CHEMBL382	IC50	5.22	5.22	5976.7	1
Plasmodium falciparum CHEMBL364	IC50	5.18	5.16	6600.0	2
NB69 CHEMBL1075510	IC50	5.17	5.17	6763.5	1
CHP-126 CHEMBL2366137	IC50	5.17	5.17	6742.7	1
KS-1 CHEMBL2366228	IC50	5.16	5.16	6885.5	1
J82 CHEMBL614586	IC50	5.15	5.15	7049.6	1
LB647-SCLC CHEMBL2366140	IC50	5.14	5.14	7296.5	1
JIYOYE CHEMBL614588	IC50	5.14	5.14	7255.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	130.0	nM	6.89	Inhibition of Plasmodium falciparum KAS3 expressed in Escherichia coli assessed ...	19191586
Replicase polyprotein 1ab	IC50	=	510.0	nM	6.29	SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ...	-
NALM-6	IC50	=	976.94	nM	6.01	SANGER: Inhibition of human NALM-6 cell growth in a cell viability assay.	-
Serine/threonine-protein kinase PAK 1	IC50	=	1000.0	nM	6.0	Inhibition of PAK1 (unknown origin)	28814374
SW1710	IC50	=	1178.33	nM	5.93	SANGER: Inhibition of human SW1710 cell growth in a cell viability assay.	-
YT	IC50	=	1390.36	nM	5.86	SANGER: Inhibition of human YT cell growth in a cell viability assay.	-
BL-70	IC50	=	2037.96	nM	5.69	SANGER: Inhibition of human BL-70 cell growth in a cell viability assay.	-
SIG-M5	IC50	=	2102.19	nM	5.68	SANGER: Inhibition of human SIG-M5 cell growth in a cell viability assay.	-
MCF7	IC50	=	2180.7	nM	5.66	SANGER: Inhibition of human MCF7 cell growth in a cell viability assay.	-
Replicase polyprotein 1ab	IC50	=	2350.0	nM	5.63	Inhibition of full length SARS CoV-2 main protease expressed in Escherichia coli...	35709506
Replicase polyprotein 1ab	IC50	=	2350.0	nM	5.63	Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre...	37244162
Serine/threonine-protein kinase PAK 1	IC50	=	2500.0	nM	5.6	Non-ATP competitive inhibition of full-length human PAK1 assessed as phosphate i...	26191365
GB-1	IC50	=	2634.94	nM	5.58	SANGER: Inhibition of human GB-1 cell growth in a cell viability assay.	-
KU812 cell line	IC50	=	2759.5	nM	5.56	SANGER: Inhibition of human KU812 cell growth in a cell viability assay.	-
QIMR-WIL	IC50	=	2908.91	nM	5.54	SANGER: Inhibition of human QIMR-WIL cell growth in a cell viability assay.	-
BL-41	IC50	=	3098.44	nM	5.51	SANGER: Inhibition of human BL-41 cell growth in a cell viability assay.	-
CMK	IC50	=	3145.99	nM	5.5	SANGER: Inhibition of human CMK cell growth in a cell viability assay.	-
U-698-M	IC50	=	3238.56	nM	5.49	SANGER: Inhibition of human U-698-M cell growth in a cell viability assay.	-
Daoy	IC50	=	3246.62	nM	5.49	SANGER: Inhibition of human Daoy cell growth in a cell viability assay.	-
786-0	IC50	=	3318.05	nM	5.48	SANGER: Inhibition of human 786-0 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
27071060	10.1371/journal.pone.0153312	Unchecked	14
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	4
19191586	10.1021/jm8008103	Plasmodium falciparum	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
19191586	10.1021/jm8008103	ADMET	2
-	10.6019/CHEMBL1201861	DV-90	1
-	10.6019/CHEMBL1201861	Daoy	1
-	10.6019/CHEMBL1201861	DU-145	1
-	10.6019/CHEMBL1201861	DU-4475	1
-	10.6019/CHEMBL1201861	DSH1	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	EM-2	1
-	10.6019/CHEMBL1201861	ES1	1
-	10.6019/CHEMBL1201861	ES4	1
-	10.6019/CHEMBL1201861	ES5	1
-	10.6019/CHEMBL1201861	ES3	1
-	10.6019/CHEMBL1201861	DOK	1
-	10.6019/CHEMBL1201861	Detroit 562	1
-	10.6019/CHEMBL1201861	DoTc2-4510	1

Data from ChEMBL 36 via Core Engine