Compound Detail

CHEMBL2165736

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CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2165736
Phase	Preclinical
Structure Type	MOL
InChI Key	BEQRKSLOFGBOPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

348.4

MW (Da)

3.16

ALogP

HBA

HBD

84.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H20N2O4S
MW	348.42
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-1.47

Activity Summary

IC50 76 meas. best 7.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	7.14	7.14	72.0	1
HCT-15 CHEMBL612263	IC50	6.6	6.6	251.2	1
K562 CHEMBL385	IC50	6.55	6.55	281.8	1
MOLT-4 CHEMBL614177	IC50	6.55	6.55	281.8	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.44	6.44	360.0	1
LOX IMVI CHEMBL614096	IC50	6.38	6.38	416.9	1
NCI-H460 CHEMBL396	IC50	6.37	6.37	426.6	1
HT-1080 CHEMBL614580	IC50	6.35	5.74	450.0	2
HCT-116 CHEMBL394	IC50	6.24	6.24	575.4	1
U-251 CHEMBL615022	IC50	6.21	6.21	616.6	1
SR CHEMBL614300	IC50	6.13	6.13	741.3	1
CAKI-1 CHEMBL614067	IC50	6.12	6.12	758.6	1
SF-295 CHEMBL614908	IC50	6.12	6.12	758.6	1
Panel leukemia (Carcinoma cell lines) CHEMBL614083	IC50	6.09	6.09	810.0	1
PC-3 CHEMBL390	IC50	6.08	6.08	831.8	1
OVCAR-8 CHEMBL612555	IC50	6.07	6.07	851.1	1
CCRF-CEM CHEMBL382	IC50	6.04	6.04	912.0	1
A549 CHEMBL392	IC50	6.02	6.02	955.0	1
HT-29 CHEMBL384	IC50	6.0	5.28	990.0	5
KM12 CHEMBL614709	IC50	5.94	5.94	1148.2	1
DU-145 CHEMBL613508	IC50	5.91	5.91	1230.3	1
NCI-H522 CHEMBL614387	IC50	5.88	5.88	1318.3	1
RPMI-8226 CHEMBL614882	IC50	5.86	5.86	1380.4	1
Panel colon (Carcinoma cell lines) CHEMBL614467	IC50	5.82	5.82	1500.0	1
ACHN CHEMBL614519	IC50	5.8	5.8	1584.9	1
SF-539 CHEMBL614860	IC50	5.67	5.67	2138.0	1
SK-MEL-5 CHEMBL614922	IC50	5.61	5.61	2454.7	1
M21 CHEMBL614117	IC50	5.6	5.31	2500.0	4
COLO 205 CHEMBL614561	IC50	5.6	5.6	2511.9	1
UACC-62 CHEMBL614610	IC50	5.6	5.6	2511.9	1
SW-620 CHEMBL612262	IC50	5.56	5.56	2754.2	1
SF-268 CHEMBL613977	IC50	5.54	5.54	2884.0	1
MCF7 CHEMBL387	IC50	5.49	5.282	3235.9	5
Panel NCI-60 (60 carcinoma cell lines) CHEMBL614194	IC50	5.46	5.46	3500.0	1
NCI/ADR-RES CHEMBL613829	IC50	5.45	5.45	3548.1	1
SNB-19 CHEMBL614164	IC50	5.44	5.44	3630.8	1
M14 CHEMBL614317	IC50	5.38	5.38	4168.7	1
MDA-MB-435 CHEMBL614697	IC50	5.35	5.35	4466.8	1
IGROV-1 CHEMBL613984	IC50	5.23	5.23	5888.4	1
A498 CHEMBL614516	IC50	5.23	5.23	5888.4	1
UO-31 CHEMBL614388	IC50	5.22	5.22	6025.6	1
OVCAR-3 CHEMBL614213	IC50	5.18	5.18	6606.9	1
HOP-92 CHEMBL613889	IC50	5.18	5.18	6606.9	1
SN12C CHEMBL614054	IC50	5.14	5.14	7244.4	1
SNB-75 CHEMBL614451	IC50	5.04	5.04	9120.1	1
786-0 CHEMBL613102	IC50	5.04	5.04	9120.1	1
NCI-H226 CHEMBL614740	IC50	5.03	5.03	9332.5	1
Hs-578T CHEMBL614645	IC50	4.95	4.95	11220.2	1
MDA-MB-231 CHEMBL400	IC50	4.93	4.93	11749.0	1
SK-MEL-28 CHEMBL614919	IC50	4.93	4.93	11749.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	72.0	nM	7.14	Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues)...	33007554
HCT-15	IC50	=	251.19	nM	6.6	Antiproliferative activity against human HCT-15 cells assessed as cell growth in...	33007554
MOLT-4	IC50	=	281.84	nM	6.55	Antiproliferative activity against human MOLT-4 cells assessed as cell growth in...	33007554
K562	IC50	=	281.84	nM	6.55	Antiproliferative activity against human K562 cells assessed as cell growth inhi...	33007554
NON-PROTEIN TARGET	IC50	=	360.0	nM	6.44	Antiproliferative activity against human HT1080 cells assessed as growth inhibit...	26408815
LOX IMVI	IC50	=	416.87	nM	6.38	Antiproliferative activity against human LOX IMVI cells assessed as cell growth ...	33007554
NCI-H460	IC50	=	426.58	nM	6.37	Antiproliferative activity against human NCI-H460 cells assessed as cell growth ...	33007554
HT-1080	IC50	=	450.0	nM	6.35	Antiproliferative activity against human HT-1080 cells assessed as cell growth i...	33007554
HCT-116	IC50	=	575.44	nM	6.24	Antiproliferative activity against human HCT-116 cells assessed as cell growth i...	33007554
U-251	IC50	=	616.6	nM	6.21	Antiproliferative activity against human U-251 cells assessed as cell growth inh...	33007554
SR	IC50	=	741.31	nM	6.13	Antiproliferative activity against human SR cells assessed as cell growth inhibi...	33007554
SF-295	IC50	=	758.58	nM	6.12	Antiproliferative activity against human SF-295 cells assessed as cell growth in...	33007554
CAKI-1	IC50	=	758.58	nM	6.12	Antiproliferative activity against human CAKI-1 cells assessed as cell growth in...	33007554
Panel leukemia (Carcinoma cell lines)	IC50	=	810.0	nM	6.09	Antiproliferative activity against human Panel leukemia (Carcinoma cell lines) a...	33007554
PC-3	IC50	=	831.76	nM	6.08	Antiproliferative activity against human PC-3 cells assessed as cell growth inhi...	33007554
OVCAR-8	IC50	=	851.14	nM	6.07	Antiproliferative activity against human OVCAR-8 cells assessed as cell growth i...	33007554
CCRF-CEM	IC50	=	912.01	nM	6.04	Antiproliferative activity against human CCRF-CEM cells assessed as cell growth ...	33007554
A549	IC50	=	954.99	nM	6.02	Antiproliferative activity against human A549/ATCC cells assessed as cell growth...	33007554
HT-29	IC50	=	990.0	nM	6.0	Antiproliferative activity against human HT-29 cells assessed as cell growth inh...	33007554
HT-29	IC50	=	1023.29	nM	5.99	Antiproliferative activity against human HT-29 cells assessed as cell growth inh...	33007554

Literature References

PubMed	DOI	Target Context	# Activities
22694057	10.1021/jm3006492	Jurkat	3
33007554	10.1016/j.bmc.2020.115739	MCF7	3
33007554	10.1016/j.bmc.2020.115739	HT-29	3
22694057	10.1021/jm3006492	M21	2
33007554	10.1016/j.bmc.2020.115739	HT-1080	2
29936355	10.1016/j.ejmech.2018.06.030	Unchecked	2
33007554	10.1016/j.bmc.2020.115739	M21	2
33007554	10.1016/j.bmc.2020.115739	Dihydroorotate dehydrogenase (quinone), mitochondrial	2
33007554	10.1016/j.bmc.2020.115739	Panel NCI-60 (60 carcinoma cell lines)	1
22694057	10.1021/jm3006492	ADMET	1
33007554	10.1016/j.bmc.2020.115739	RPMI-8226	1
33007554	10.1016/j.bmc.2020.115739	MOLT-4	1
33007554	10.1016/j.bmc.2020.115739	K562	1
33007554	10.1016/j.bmc.2020.115739	CCRF-CEM	1
26408815	10.1016/j.ejmech.2015.09.012	MCF7	1
26408815	10.1016/j.ejmech.2015.09.012	M21	1
26408815	10.1016/j.ejmech.2015.09.012	HT-29	1
26408815	10.1016/j.ejmech.2015.09.012	NON-PROTEIN TARGET	1
22694057	10.1021/jm3006492	HT-29	1
22694057	10.1021/jm3006492	MCF7	1

Data from ChEMBL 36 via Core Engine