Compound Detail

CHEMBL213100

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COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213100
Phase	Preclinical
Structure Type	MOL
InChI Key	NBTNHSGBRGTFJS-UHFFFAOYSA-N

174

Targets

364

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

568.7

MW (Da)

5.94

ALogP

HBA

HBD

92.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H36N6O4
MW	568.68
Aromatic Rings	4
Heavy Atoms	42
NP-Likeness	-1.18

Activity Summary

IC50 364 meas. best 10.79

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MEG-01 CHEMBL2366084	IC50	10.79	10.79	0.0	1
CTV-1 CHEMBL2366360	IC50	10.5	10.5	0.0	1
BL-70 CHEMBL2366317	IC50	10.33	10.33	0.0	1
K562 CHEMBL385	IC50	9.79	9.79	0.2	1
BV-173 CHEMBL2366145	IC50	9.29	9.29	0.5	1
DOHH-2 CHEMBL2366181	IC50	9.22	9.22	0.6	1
A704 CHEMBL614567	IC50	8.9	8.9	1.3	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	8.7	8.7	2.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.22	8.22	6.0	1
SNU-16 CHEMBL613529	IC50	7.8	7.8	15.7	1
LC-2-ad CHEMBL2366260	IC50	7.69	7.69	20.3	1
D-336MG CHEMBL2366113	IC50	7.33	7.33	46.8	1
LB2518-MEL CHEMBL2366335	IC50	7.33	7.33	46.7	1
LB996-RCC CHEMBL2366110	IC50	7.25	7.25	56.7	1
Becker CHEMBL2366230	IC50	7.2	7.2	63.8	1
LB1047-RCC CHEMBL2366136	IC50	7.12	7.12	75.9	1
KS-1 CHEMBL2366228	IC50	7.11	7.11	77.6	1
MPP-89 CHEMBL2366357	IC50	7.08	7.08	82.3	1
RXF 393 CHEMBL614886	IC50	6.97	6.97	106.3	1
LB831-BLC CHEMBL2366222	IC50	6.9	6.9	127.2	1
HuTu80 CHEMBL614582	IC50	6.76	6.76	175.3	1
A498 CHEMBL614516	IC50	6.72	6.72	189.4	1
MZ1-PC CHEMBL2366204	IC50	6.64	6.64	227.2	1
TE-15 CHEMBL2366086	IC50	6.62	6.62	242.8	1
TE-8 CHEMBL2366182	IC50	6.62	6.62	239.2	1
MFH-ino CHEMBL2366262	IC50	6.62	6.62	239.2	1
NTERA-2-cl-D1 CHEMBL614206	IC50	6.54	6.54	288.6	1
COLO-829 CHEMBL2366275	IC50	6.51	6.51	312.1	1
SW684 CHEMBL2366143	IC50	6.49	6.49	325.9	1
OS-RC-2 CHEMBL2366188	IC50	6.46	6.46	350.1	1
IST-MES1 CHEMBL2366194	IC50	6.45	6.45	357.2	1
SNB-75 CHEMBL614451	IC50	6.45	6.45	357.7	1
SW 954 CHEMBL614943	IC50	6.43	6.43	371.6	1
RCC10RGB CHEMBL2366191	IC50	6.37	6.37	426.3	1
VA-ES-BJ CHEMBL2366259	IC50	6.33	6.33	462.6	1
NCI-H1648 CHEMBL2366214	IC50	6.29	6.29	515.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.19	6.19	640.0	1
PF-382 CHEMBL2366235	IC50	6.15	6.15	707.6	1
Daudi CHEMBL614281	IC50	6.15	6.15	714.1	1
SW982 CHEMBL2366238	IC50	6.07	6.07	858.2	1
SW872 CHEMBL2366302	IC50	6.06	6.06	864.6	1
TE-12 CHEMBL2366278	IC50	6.05	6.05	888.3	1
HOP-62 CHEMBL614643	IC50	6.04	6.04	916.0	1
NOS-1 CHEMBL2366141	IC50	6.02	6.02	950.5	1
BL-41 CHEMBL2366173	IC50	6.0	6.0	1000.1	1
TGBC24TKB CHEMBL2366093	IC50	5.98	5.98	1038.3	1
KGN CHEMBL2366154	IC50	5.98	5.98	1052.1	1
TK-10 CHEMBL614056	IC50	5.96	5.96	1084.2	1
GB-1 CHEMBL2366292	IC50	5.93	5.93	1160.6	1
GCIY CHEMBL2366234	IC50	5.91	5.91	1230.1	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	27.54	mL.min-1.g-1	Homo sapiens
CL	35.48	uL.min-1.(10^6cells)-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MEG-01	IC50	=	0.01626	nM	10.79	SANGER: Inhibition of human MEG-01 cell growth in a cell viability assay.	-
CTV-1	IC50	=	0.03182	nM	10.5	SANGER: Inhibition of human CTV-1 cell growth in a cell viability assay.	-
BL-70	IC50	=	0.04721	nM	10.33	SANGER: Inhibition of human BL-70 cell growth in a cell viability assay.	-
K562	IC50	=	0.1617	nM	9.79	SANGER: Inhibition of human K-562 cell growth in a cell viability assay.	-
BV-173	IC50	=	0.5143	nM	9.29	SANGER: Inhibition of human BV-173 cell growth in a cell viability assay.	-
DOHH-2	IC50	=	0.5969	nM	9.22	SANGER: Inhibition of human DOHH-2 cell growth in a cell viability assay.	-
A704	IC50	=	1.268	nM	8.9	SANGER: Inhibition of human A704 cell growth in a cell viability assay.	-
Tyrosine-protein kinase Lck	IC50	=	2.0	nM	8.7	Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay	16884310
Proto-oncogene tyrosine-protein kinase Src	IC50	=	6.0	nM	8.22	Inhibition of Src	16884310
SNU-16	IC50	=	15.72	nM	7.8	SANGER: Inhibition of human NCI-SNU-16 cell growth in a cell viability assay.	-
LC-2-ad	IC50	=	20.33	nM	7.69	SANGER: Inhibition of human LC-2-ad cell growth in a cell viability assay.	-
D-336MG	IC50	=	46.81	nM	7.33	SANGER: Inhibition of human D-336MG cell growth in a cell viability assay.	-
LB2518-MEL	IC50	=	46.67	nM	7.33	SANGER: Inhibition of human LB2518-MEL cell growth in a cell viability assay.	-
LB996-RCC	IC50	=	56.68	nM	7.25	SANGER: Inhibition of human LB996-RCC cell growth in a cell viability assay.	-
Becker	IC50	=	63.81	nM	7.2	SANGER: Inhibition of human Becker cell growth in a cell viability assay.	-
LB1047-RCC	IC50	=	75.92	nM	7.12	SANGER: Inhibition of human LB1047-RCC cell growth in a cell viability assay.	-
KS-1	IC50	=	77.58	nM	7.11	SANGER: Inhibition of human KS-1 cell growth in a cell viability assay.	-
MPP-89	IC50	=	82.29	nM	7.08	SANGER: Inhibition of human MPP-89 cell growth in a cell viability assay.	-
RXF 393	IC50	=	106.33	nM	6.97	SANGER: Inhibition of human RXF393 cell growth in a cell viability assay.	-
LB831-BLC	IC50	=	127.15	nM	6.9	SANGER: Inhibition of human LB831-BLC cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL3301361	ADMET	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	3
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL5724709	Fibroblast	2
-	10.6019/CHEMBL5724709	HEK-293T	2
-	10.6019/CHEMBL5724709	U2OS	2
16884310	10.1021/jm060435i	Unchecked	2
-	10.6019/CHEMBL1201861	EKVX	1
-	10.6019/CHEMBL1201861	EC-GI-10	1
-	10.6019/CHEMBL1201861	EB2	1
-	10.6019/CHEMBL5724796	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL1201861	ES5	1
-	10.6019/CHEMBL1201861	ES1	1
-	10.6019/CHEMBL1201861	EM-2	1
-	10.6019/CHEMBL1201861	DU-4475	1
-	10.6019/CHEMBL1201861	Daudi	1
16884310	10.1021/jm060435i	Tyrosine-protein kinase Lck	1
16884310	10.1021/jm060435i	Proto-oncogene tyrosine-protein kinase Src	1
16884310	10.1021/jm060435i	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine