Compound Detail

CHEMBL3349342

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COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3349342
Phase	Preclinical
Structure Type	MOL
InChI Key	RDSACQWTXKSHJT-UHFFFAOYSA-N

447

Targets

554

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

572.3

MW (Da)

3.48

ALogP

HBA

HBD

107.9

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20F3IN2O5S
MW	572.34
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	-0.72

Activity Summary

IC50 554 meas. best 8.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHP-212 CHEMBL1075423	IC50	8.31	8.31	4.9	1
DU-4475 CHEMBL2366246	IC50	7.74	7.74	18.3	1
H9 CHEMBL614806	IC50	7.7	7.7	20.1	1
CP50-MEL-B CHEMBL2366076	IC50	7.67	7.67	21.5	1
M14 CHEMBL614317	IC50	7.54	7.54	28.6	1
HL-60 CHEMBL383	IC50	7.49	7.49	32.4	1
RVH-421 CHEMBL1075567	IC50	7.47	7.47	33.5	1
MEL-HO CHEMBL1075500	IC50	7.41	7.41	39.4	1
SK-N-AS CHEMBL1075578	IC50	7.36	7.36	43.3	1
HT-144 CHEMBL2366291	IC50	7.31	7.31	49.0	1
A101D CHEMBL2366306	IC50	7.29	7.29	51.2	1
C32 CHEMBL1075401	IC50	7.24	7.24	57.2	1
ACN CHEMBL2366195	IC50	7.19	7.19	65.1	1
UACC-257 CHEMBL612796	IC50	7.18	7.18	66.7	1
LB2518-MEL CHEMBL2366335	IC50	7.11	7.11	77.5	1
SH-4 CHEMBL2366309	IC50	7.07	7.07	85.6	1
HCC 2998 CHEMBL613855	IC50	7.06	7.06	86.8	1
SK-MEL-2 CHEMBL614917	IC50	7.0	7.0	100.8	1
EW-3 CHEMBL2366307	IC50	6.99	6.99	102.9	1
BHT-101 CHEMBL1075398	IC50	6.98	6.98	105.6	1
KY821 CHEMBL2366190	IC50	6.97	6.97	107.2	1
A549 CHEMBL392	IC50	6.94	6.94	115.6	1
SK-MEL-28 CHEMBL614919	IC50	6.94	6.94	114.9	1
A-375 CHEMBL613859	IC50	6.92	6.92	120.1	1
HTC-C3 CHEMBL1075472	IC50	6.91	6.91	122.0	1
RCM-1 CHEMBL1075562	IC50	6.87	6.87	136.2	1
BPH-1 CHEMBL2366131	IC50	6.87	6.87	134.8	1
NOMO-1 CHEMBL2366198	IC50	6.86	6.86	137.3	1
COLO-679 CHEMBL1075426	IC50	6.82	6.82	152.6	1
SJSA-1 CHEMBL2366298	IC50	6.8	6.8	158.1	1
HT-29 CHEMBL384	IC50	6.74	6.74	182.2	1
EPLC-272H CHEMBL1075443	IC50	6.73	6.73	184.8	1
PSN1 CHEMBL614241	IC50	6.7	6.7	198.2	1
OVCAR-5 CHEMBL614214	IC50	6.63	6.63	234.2	1
AGS CHEMBL613860	IC50	6.62	6.62	239.7	1
KU812 cell line CHEMBL613997	IC50	6.62	6.62	238.9	1
SW-620 CHEMBL612262	IC50	6.56	6.56	276.3	1
LCLC-97TM1 CHEMBL1075489	IC50	6.55	6.55	278.9	1
SW626 CHEMBL1075593	IC50	6.55	6.55	278.9	1
HSC-3 CHEMBL612279	IC50	6.51	6.51	307.1	1
LAMA-84 CHEMBL2366090	IC50	6.5	6.5	318.0	1
MZ2-MEL CHEMBL2366226	IC50	6.5	6.5	319.5	1
KU-19-19 CHEMBL1075483	IC50	6.44	6.44	365.9	1
MZ7-mel CHEMBL2366138	IC50	6.43	6.43	374.9	1
NCI-H2291 CHEMBL2366197	IC50	6.4	6.4	396.6	1
EOL1 CHEMBL614489	IC50	6.4	6.4	399.3	1
LoVo CHEMBL614721	IC50	6.4	6.4	396.2	1
LS-411N CHEMBL2366189	IC50	6.39	6.39	402.9	1
CAL-39 CHEMBL1075410	IC50	6.38	6.38	414.9	1
WM-115 CHEMBL1075611	IC50	6.38	6.38	421.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHP-212	IC50	=	4.918	nM	8.31	SANGER: Inhibition of human CHP-212 cell growth in a cell viability assay.	-
DU-4475	IC50	=	18.34	nM	7.74	SANGER: Inhibition of human DU-4475 cell growth in a cell viability assay.	-
H9	IC50	=	20.08	nM	7.7	SANGER: Inhibition of human H9 cell growth in a cell viability assay.	-
CP50-MEL-B	IC50	=	21.54	nM	7.67	SANGER: Inhibition of human CP50-MEL-B cell growth in a cell viability assay.	-
M14	IC50	=	28.6	nM	7.54	SANGER: Inhibition of human M14 cell growth in a cell viability assay.	-
HL-60	IC50	=	32.4	nM	7.49	SANGER: Inhibition of human HL-60 cell growth in a cell viability assay.	-
RVH-421	IC50	=	33.52	nM	7.47	SANGER: Inhibition of human RVH-421 cell growth in a cell viability assay.	-
MEL-HO	IC50	=	39.37	nM	7.41	SANGER: Inhibition of human MEL-HO cell growth in a cell viability assay.	-
SK-N-AS	IC50	=	43.29	nM	7.36	SANGER: Inhibition of human SK-N-AS cell growth in a cell viability assay.	-
HT-144	IC50	=	48.97	nM	7.31	SANGER: Inhibition of human HT-144 cell growth in a cell viability assay.	-
A101D	IC50	=	51.17	nM	7.29	SANGER: Inhibition of human A101D cell growth in a cell viability assay.	-
C32	IC50	=	57.17	nM	7.24	SANGER: Inhibition of human C32 cell growth in a cell viability assay.	-
ACN	IC50	=	65.06	nM	7.19	SANGER: Inhibition of human ACN cell growth in a cell viability assay.	-
UACC-257	IC50	=	66.7	nM	7.18	SANGER: Inhibition of human UACC-257 cell growth in a cell viability assay.	-
LB2518-MEL	IC50	=	77.51	nM	7.11	SANGER: Inhibition of human LB2518-MEL cell growth in a cell viability assay.	-
SH-4	IC50	=	85.61	nM	7.07	SANGER: Inhibition of human SH-4 cell growth in a cell viability assay.	-
HCC 2998	IC50	=	86.85	nM	7.06	SANGER: Inhibition of human HCC2998 cell growth in a cell viability assay.	-
SK-MEL-2	IC50	=	100.85	nM	7.0	SANGER: Inhibition of human SK-MEL-2 cell growth in a cell viability assay.	-
EW-3	IC50	=	102.86	nM	6.99	SANGER: Inhibition of human EW-3 cell growth in a cell viability assay.	-
BHT-101	IC50	=	105.62	nM	6.98	SANGER: Inhibition of human BHT-101 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL1201861	ES1	1
-	10.6019/CHEMBL1201861	NCI-H1792	1
-	10.6019/CHEMBL1201861	A498	1
-	10.6019/CHEMBL1201861	EGI-1	1
-	10.6019/CHEMBL1201861	EFO-27	1
-	10.6019/CHEMBL1201861	EFO-21	1
-	10.6019/CHEMBL1201861	EFM-19	1
-	10.6019/CHEMBL1201861	ECC10	1
-	10.6019/CHEMBL1201861	DoTc2-4510	1
-	10.6019/CHEMBL1201861	Detroit 562	1
-	10.6019/CHEMBL1201861	ES3	1
-	10.6019/CHEMBL1201861	DOK	1
-	10.6019/CHEMBL1201861	ES5	1
-	10.6019/CHEMBL1201861	ES4	1
-	10.6019/CHEMBL1201861	EPLC-272H	1
-	10.6019/CHEMBL1201861	EM-2	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	DU-145	1
-	10.6019/CHEMBL1201861	Daoy	1
-	10.6019/CHEMBL1201861	DU-4475	1

Data from ChEMBL 36 via Core Engine