Compound Detail

CHEMBL217354

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CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL217354
Phase	Preclinical
Structure Type	MOL
InChI Key	PQAPVTKIEGUPRN-UHFFFAOYSA-N

484

Targets

495

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

573.7

MW (Da)

6.90

ALogP

HBA

HBD

123.9

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C33H35NO6S
MW	573.71
Aromatic Rings	4
Heavy Atoms	41
NP-Likeness	-0.51

Activity Summary

IC50 487 meas. best 8.59

Ki 7 meas. best 6.58

Kd 1 meas. best 5.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
JAR CHEMBL614587	IC50	8.59	8.59	2.6	1
Ca9-22 CHEMBL1075404	IC50	8.42	8.42	3.8	1
CHL-1 CHEMBL1075422	IC50	7.92	7.92	11.9	1
A549 CHEMBL392	IC50	7.85	7.85	14.1	1
RKO CHEMBL614879	IC50	7.82	7.82	15.2	1
GCIY CHEMBL2366234	IC50	7.68	7.68	20.8	1
BHT-101 CHEMBL1075398	IC50	7.66	7.66	21.8	1
Hs-578T CHEMBL614645	IC50	7.63	7.63	23.6	1
SK-UT-1 CHEMBL2366316	IC50	7.54	7.54	28.7	1
YKG-1 CHEMBL1075612	IC50	7.53	7.53	29.8	1
NB7 CHEMBL2366345	IC50	7.53	7.53	29.3	1
SAS CHEMBL1075569	IC50	7.48	7.48	33.2	1
Huh-7 CHEMBL614039	IC50	7.48	7.48	32.8	1
UACC-62 CHEMBL614610	IC50	7.46	7.46	34.4	1
RERF-LC-MS CHEMBL1075563	IC50	7.45	7.45	35.2	1
AGS CHEMBL613860	IC50	7.43	7.43	37.5	1
SK-MEL-30 CHEMBL1075577	IC50	7.42	7.42	38.0	1
VA-ES-BJ CHEMBL2366259	IC50	7.4	7.4	39.6	1
A-427 CHEMBL614515	IC50	7.35	7.35	44.7	1
HCT-116 CHEMBL394	IC50	7.28	7.28	52.7	1
DU-145 CHEMBL613508	IC50	7.28	7.28	52.1	1
A673 CHEMBL614517	IC50	7.27	7.27	53.9	1
SF-126 CHEMBL614905	IC50	7.24	7.24	57.1	1
SW872 CHEMBL2366302	IC50	7.23	7.23	58.9	1
NCI-H1581 CHEMBL1075516	IC50	7.17	7.17	67.6	1
CP50-MEL-B CHEMBL2366076	IC50	7.16	7.16	69.6	1
SK-MEL-5 CHEMBL614922	IC50	7.16	7.16	69.2	1
YH-13 CHEMBL2366164	IC50	7.15	7.15	70.6	1
LXF-289 cell line CHEMBL614107	IC50	7.14	7.14	72.8	1
MC-IXC CHEMBL1075495	IC50	7.12	7.12	75.3	1
NB14 CHEMBL2366212	IC50	7.12	7.12	76.5	1
HEC-1 CHEMBL1075462	IC50	7.09	7.09	81.4	1
U-87 MG CHEMBL614247	IC50	7.08	7.08	82.2	1
HOS CHEMBL614736	IC50	7.07	7.07	84.7	1
A101D CHEMBL2366306	IC50	7.06	7.06	87.5	1
HuTu80 CHEMBL614582	IC50	7.06	7.06	87.0	1
647-V CHEMBL1075384	IC50	7.05	7.05	88.4	1
MEL-HO CHEMBL1075500	IC50	7.05	7.05	88.2	1
A-375 CHEMBL613859	IC50	7.05	7.05	88.8	1
DMS-114 CHEMBL614642	IC50	7.04	7.04	90.7	1
GB-1 CHEMBL2366292	IC50	7.01	7.01	98.7	1
A204 CHEMBL614514	IC50	7.01	7.01	97.8	1
DMS-273 CHEMBL614034	IC50	7.0	7.0	100.2	1
MDA-MB-231 CHEMBL400	IC50	6.97	6.97	108.1	1
SW982 CHEMBL2366238	IC50	6.96	6.96	110.7	1
C-33-A CHEMBL2366313	IC50	6.96	6.96	109.3	1
SW756 CHEMBL1075594	IC50	6.95	6.95	112.4	1
MG-63 CHEMBL614347	IC50	6.95	6.95	112.5	1
D-566MG CHEMBL2366336	IC50	6.94	6.94	115.8	1
EFO-27 CHEMBL1075441	IC50	6.93	6.93	117.2	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	3.0	uL.min-1.(10^6cells)-1	Rattus norvegicus
Ka	21.6	10^4/M	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
JAR	IC50	=	2.602	nM	8.59	SANGER: Inhibition of human JAR cell growth in a cell viability assay.	-
Ca9-22	IC50	=	3.82	nM	8.42	SANGER: Inhibition of human Ca9-22 cell growth in a cell viability assay.	-
CHL-1	IC50	=	11.9	nM	7.92	SANGER: Inhibition of human CHL-1 cell growth in a cell viability assay.	-
A549	IC50	=	14.09	nM	7.85	SANGER: Inhibition of human A549 cell growth in a cell viability assay.	-
RKO	IC50	=	15.17	nM	7.82	SANGER: Inhibition of human RKO cell growth in a cell viability assay.	-
GCIY	IC50	=	20.83	nM	7.68	SANGER: Inhibition of human GCIY cell growth in a cell viability assay.	-
BHT-101	IC50	=	21.83	nM	7.66	SANGER: Inhibition of human BHT-101 cell growth in a cell viability assay.	-
Hs-578T	IC50	=	23.59	nM	7.63	SANGER: Inhibition of human Hs-578-T cell growth in a cell viability assay.	-
SK-UT-1	IC50	=	28.68	nM	7.54	SANGER: Inhibition of human SK-UT-1 cell growth in a cell viability assay.	-
NB7	IC50	=	29.28	nM	7.53	SANGER: Inhibition of human NB7 cell growth in a cell viability assay.	-
YKG-1	IC50	=	29.76	nM	7.53	SANGER: Inhibition of human YKG-1 cell growth in a cell viability assay.	-
SAS	IC50	=	33.18	nM	7.48	SANGER: Inhibition of human SAS cell growth in a cell viability assay.	-
Huh-7	IC50	=	32.82	nM	7.48	SANGER: Inhibition of human HuH-7 cell growth in a cell viability assay.	-
UACC-62	IC50	=	34.35	nM	7.46	SANGER: Inhibition of human UACC-62 cell growth in a cell viability assay.	-
RERF-LC-MS	IC50	=	35.19	nM	7.45	SANGER: Inhibition of human RERF-LC-MS cell growth in a cell viability assay.	-
AGS	IC50	=	37.53	nM	7.43	SANGER: Inhibition of human AGS cell growth in a cell viability assay.	-
SK-MEL-30	IC50	=	37.97	nM	7.42	SANGER: Inhibition of human SK-MEL-30 cell growth in a cell viability assay.	-
VA-ES-BJ	IC50	=	39.56	nM	7.4	SANGER: Inhibition of human VA-ES-BJ cell growth in a cell viability assay.	-
A-427	IC50	=	44.69	nM	7.35	SANGER: Inhibition of human A427 cell growth in a cell viability assay.	-
HCT-116	IC50	=	52.66	nM	7.28	SANGER: Inhibition of human HCT-116 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
32163813	10.1016/j.ejmech.2020.112201	NAD-dependent protein deacylase sirtuin-5, mitochondrial	5
17034116	10.1021/jm060460o	Apoptosis regulator Bcl-2	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
17034116	10.1021/jm060460o	Bcl-2-like protein 1	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
17034116	10.1021/jm060460o	PC-3	2
17034116	10.1021/jm060460o	Induced myeloid leukemia cell differentiation protein Mcl-1	2
-	10.6019/CHEMBL1201861	DOK	1
-	10.6019/CHEMBL1201861	Daoy	1
-	10.6019/CHEMBL1201861	DSH1	1
-	10.6019/CHEMBL1201861	DU-145	1
-	10.6019/CHEMBL1201861	EGI-1	1
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	EPLC-272H	1
-	10.6019/CHEMBL1201861	ES4	1
-	10.6019/CHEMBL1201861	ES1	1
-	10.6019/CHEMBL1201861	ES3	1
-	10.6019/CHEMBL1201861	Detroit 562	1
20192224	10.1021/jm100009z	Bcl-2-like protein 1	1
-	10.6019/CHEMBL1201861	EC-GI-10	1

Data from ChEMBL 36 via Core Engine