Compound Detail

CHEMBL1232046

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N=C(N)c1ccc(-c2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1232046
Phase	Preclinical
Structure Type	MOL
InChI Key	MSQVFIHMHRAMOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

3.53

ALogP

HBA

HBD

128.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.05

Kd 4 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	8.82	8.82	1.5	1
HOXA9 DNA binding site CHEMBL4845623	Kd	8.57	7.79	2.7	3
Unchecked CHEMBL612545	IC50	8.05	6.525	9.0	2
Plasmodium falciparum CHEMBL364	IC50	7.93	7.93	11.8	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	7.57	7.57	27.0	1
Glutamate NMDA receptor CHEMBL1907608	IC50	5.49	5.18	3210.0	2
L6 CHEMBL614793	IC50	4.65	4.65	22400.0	1

Parameter	Value	Units	Species
Ka	5.8	10^6/M/s	Not specified
KA	6.6	10^8/M	Not specified

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	1.5	nM	8.82	Binding affinity to biotin labeled hairpin DNA 5'-GAATTC-3' (unknown origin) ass...	35661929
HOXA9 DNA binding site	Kd	=	2.7	nM	8.57	Binding affinity to DNA Hoxa9-binding site ATGATTTA (unknown origin) by surface ...	30645099
HOXA9 DNA binding site	Kd	=	4.6	nM	8.34	Binding affinity to hairpin DNA Hoxa9-binding site 5'-biotin-CCATGATTTACCTCTGTAA...	30645099
Unchecked	IC50	=	9.0	nM	8.05	Inhibition of PU.1 binding to biotin labeled lambdaB DNA (unknown origin) by sen...	35661929
Plasmodium falciparum	IC50	=	11.8	nM	7.93	Antiprotozoal activity against chloroquine resistant Plasmodium falciparum K1 in...	36958267
Trypanosoma brucei rhodesiense	IC50	=	27.0	nM	7.57	Antiprotozoal activity against long slender blood stream form Trypanosoma brucei...	36958267
HOXA9 DNA binding site	Kd	=	350.0	nM	6.46	Binding affinity to hairpin DNA HOXA9-binding site mutant 5'-biotin-CCATGACCTACC...	30645099
Glutamate NMDA receptor	IC50	=	3210.0	nM	5.49	Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co...	26117647
Unchecked	IC50	=	9970.0	nM	5.0	Cytotoxicity against mouse MigA9 cells harboring mouse Hoxa9 gene incubated for ...	30645099
Glutamate NMDA receptor	IC50	=	13400.0	nM	4.87	Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co...	26117647
L6	IC50	=	22400.0	nM	4.65	Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba...	36958267

PubMed	DOI	Target Context	# Activities
30645099	10.1021/acs.jmedchem.8b01448	Unchecked	135
30645099	10.1021/acs.jmedchem.8b01448	HOXA9 DNA binding site	17
30645099	10.1021/acs.jmedchem.8b01448	Homeobox protein Hox-A9	6
35661929	10.1016/j.bmc.2022.116861	Unchecked	5
26117647	10.1016/j.bmc.2015.06.012	Glutamate NMDA receptor	4
30645099	10.1021/acs.jmedchem.8b01448	ADMET	2
36958267	10.1016/j.ejmech.2023.115287	Trypanosoma brucei rhodesiense	2
36958267	10.1016/j.ejmech.2023.115287	ADMET	2
30645099	10.1021/acs.jmedchem.8b01448	K562	1
30645099	10.1021/acs.jmedchem.8b01448	No relevant target	1
36958267	10.1016/j.ejmech.2023.115287	AT rich DNA	1
36958267	10.1016/j.ejmech.2023.115287	Plasmodium falciparum	1
36958267	10.1016/j.ejmech.2023.115287	L6	1

Data from ChEMBL 36 via Core Engine