Compound Detail

CHEMBL3586089

Enter ChEMBL ID:

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

CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586089
Phase	Preclinical
Structure Type	MOL
InChI Key	SRQYLNYQAPCPIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.6

MW (Da)

3.65

ALogP

HBA

HBD

44.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C18H25N5S2
MW	375.57
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-1.41

Activity Summary

IC50 11 meas. best 6.37

Kd 2 meas. best 6.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Menin CHEMBL1615381	Kd	6.8	6.8	158.0	1
Menin/Histone-lysine N-methyltransferase MLL CHEMBL2093861	Kd	6.8	6.8	158.0	1
Menin CHEMBL1615381	IC50	6.37	6.3133	430.0	3
Menin/Histone-lysine N-methyltransferase MLL CHEMBL2093861	IC50	6.35	6.3067	446.0	3
MV4-11 CHEMBL613835	IC50	5.12	5.0675	7620.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Menin/Histone-lysine N-methyltransferase MLL	Kd	=	158.0	nM	6.8	Inhibition of menin-MLL1 interaction (unknown origin)	25987377
Menin	Kd	=	158.0	nM	6.8	Binding affinity to menin (unknown origin) by isothermal titration calorimetry	29254892
Menin	IC50	=	430.0	nM	6.37	NMR Spectroscopy Assay: NMR spectroscopy validation of lead compounds. In embodi...	-
Menin	IC50	=	446.0	nM	6.35	Displacement of FITC-MBM1 from menin (unknown origin) measured after 1 hr by flu...	29254892
Menin/Histone-lysine N-methyltransferase MLL	IC50	=	450.0	nM	6.35	Inhibition of menin (unknown origin)-FITC-tagged MLL1 (unknown origin) protein-p...	29456828
Menin/Histone-lysine N-methyltransferase MLL	IC50	=	446.0	nM	6.35	Inhibition of human menin-MLL protein-protein interaction by fluorescence polari...	38367493
Menin/Histone-lysine N-methyltransferase MLL	IC50	=	600.0	nM	6.22	Inhibition of Menin/fluorescein labeled MLL(4 to 43 residues) (unknown origin) p...	36173787
Menin	IC50	=	600.0	nM	6.22	Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po...	38367493
MV4-11	IC50	=	7620.0	nM	5.12	Antiproliferative activity against human MV4-11 cells assessed as reduction in c...	36173787
MV4-11	IC50	=	8520.0	nM	5.07	Antiproliferative activity against human MV4-11 cells assessed as reduction in c...	36173787
MV4-11	IC50	=	9200.0	nM	5.04	Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 assessed...	36173787
MV4-11	IC50	=	9200.0	nM	5.04	Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by MT...	38367493

Literature References

PubMed	DOI	Target Context	# Activities
38367493	10.1016/j.ejmech.2024.116226	MV4-11	18
36173787	10.1021/acs.jmedchem.2c01313	MV4-11	6
33691794	10.1186/s13148-021-01037-1	A549	4
29254892	10.1016/j.bmc.2017.11.045	Menin	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
38367493	10.1016/j.ejmech.2024.116226	Menin	1
25987377	10.1016/j.bmcl.2015.04.026	Menin/Histone-lysine N-methyltransferase MLL	1
38367493	10.1016/j.ejmech.2024.116226	HCT-116	1
38367493	10.1016/j.ejmech.2024.116226	Ramos	1
38367493	10.1016/j.ejmech.2024.116226	Raji	1
38367493	10.1016/j.ejmech.2024.116226	Pfeiffer	1
38367493	10.1016/j.ejmech.2024.116226	SU-DHL-6	1
38367493	10.1016/j.ejmech.2024.116226	HL-60	1
29456828	10.1039/C7MD00170C	Menin/Histone-lysine N-methyltransferase MLL	1
-	10.6019/EOS300108	HepG2	1
34726905	10.1021/acs.jmedchem.1c00872	MOLM-13	1
34726905	10.1021/acs.jmedchem.1c00872	Menin/Histone-lysine N-methyltransferase MLL	1
34726905	10.1021/acs.jmedchem.1c00872	MV4-11	1
36173787	10.1021/acs.jmedchem.2c01313	HL-60	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine