Compound Detail

CHEMBL3186037

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)CNc1ccnc(NCc2csc(-c3ccccc3)n2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3186037
Phase	Preclinical
Structure Type	MOL
InChI Key	DGRJOOOHPBSAHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

339.5

MW (Da)

4.28

ALogP

HBA

HBD

62.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H21N5S
MW	339.47
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.83

Activity Summary

IC50 17 meas. best 5.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
JIMT-1 CHEMBL4296443	IC50	5.75	5.3233	1790.0	3
MDA-MB-157 CHEMBL1075496	IC50	5.74	5.74	1820.0	2
MCF-12A CHEMBL614322	IC50	5.46	5.46	3465.0	1
BT-474 CHEMBL614529	IC50	5.43	5.43	3730.0	2
MDA-MB-436 CHEMBL4296465	IC50	5.38	5.38	4138.0	2
RT-4 CHEMBL614884	IC50	5.15	5.15	7070.0	1
RT-112 CHEMBL614145	IC50	5.06	5.06	8710.0	1
SK-OV-3 CHEMBL614925	IC50	4.67	4.67	21440.0	1
MDA-MB-231 CHEMBL400	IC50	4.51	4.51	31130.0	1
Unchecked CHEMBL612545	IC50	4.42	4.235	37850.0	2
U-251 CHEMBL615022	IC50	4.31	4.31	49130.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
JIMT-1	IC50	=	1790.0	nM	5.75	Antiproliferative activity against human JIMT-1 cells after 72 hrs by SRB assay	-
JIMT-1	IC50	=	1805.0	nM	5.74	Antiproliferative activity against human JIMT-1 cells after 72 hrs by Cell Titer...	-
MDA-MB-157	IC50	=	1823.0	nM	5.74	Antiproliferative activity against human MDA-MB-157 cells after 72 hrs by Cell T...	-
MDA-MB-157	IC50	=	1820.0	nM	5.74	Antiproliferative activity against human MDA-MB-157 cells after 72 hrs by SRB as...	-
MCF-12A	IC50	=	3465.0	nM	5.46	Antiproliferative activity against human MCF-12A cells after 72 hrs by Cell Tite...	-
BT-474	IC50	=	3730.0	nM	5.43	Antiproliferative activity against T-DM1-resistant human BT-474 cells after 72 h...	-
BT-474	IC50	=	3730.0	nM	5.43	Antiproliferative activity against T-DM1 resistant human BT-474 cells after 72 h...	-
MDA-MB-436	IC50	=	4140.0	nM	5.38	Antiproliferative activity against human MDA-MB-436 cells after 72 hrs by SRB as...	-
MDA-MB-436	IC50	=	4138.0	nM	5.38	Antiproliferative activity against human MDA-MB-436 cells after 72 hrs by Cell T...	-
RT-4	IC50	=	7070.0	nM	5.15	Antiproliferative activity against human RT-4 cells after 3 days by SRB assay	-
RT-112	IC50	=	8710.0	nM	5.06	Antiproliferative activity against human RT-112 cells after 3 days by SRB assay	-
SK-OV-3	IC50	=	21440.0	nM	4.67	Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i...	36332551
MDA-MB-231	IC50	=	31130.0	nM	4.51	Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt...	36332551
JIMT-1	IC50	=	32980.0	nM	4.48	Antiproliferative activity against human JIMT-1 cells assessed as cell growth in...	36332551
Unchecked	IC50	=	37850.0	nM	4.42	Antiproliferative activity against human U87 cells assessed as inhibition of cel...	36332551
U-251	IC50	=	49130.0	nM	4.31	Cytotoxicity against human U251 cells assessed as inhibition of cell growth meas...	36332551
Unchecked	IC50	=	89430.0	nM	4.05	Antiproliferative activity against human HLF1 cells assessed as cell growth inhi...	36332551

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
36332551	10.1016/j.ejmech.2022.114874	Unchecked	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
36332551	10.1016/j.ejmech.2022.114874	U-251	1
36332551	10.1016/j.ejmech.2022.114874	MDA-MB-231	1
36332551	10.1016/j.ejmech.2022.114874	JIMT-1	1
36332551	10.1016/j.ejmech.2022.114874	SK-OV-3	1

Data from ChEMBL 36 via Core Engine