Compound Detail

CHEMBL1624459

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c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1624459
Phase	Preclinical
Structure Type	MOL
InChI Key	QAIMUUJJAJBPCL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.4

MW (Da)

4.85

ALogP

HBA

HBD

49.8

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.75

EC50 5 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania donovani CHEMBL367	EC50	6.17	6.17	670.0	2
Leishmania amazonensis CHEMBL612877	EC50	5.85	5.85	1400.0	1
MDA-MB-231 CHEMBL400	IC50	5.75	5.75	1790.0	2
SARS-CoV-2 CHEMBL4303835	IC50	5.67	5.67	2138.0	1
HT-29 CHEMBL384	IC50	5.33	5.33	4720.0	2
ADMET CHEMBL612558	EC50	5.26	5.26	5500.0	2
T-24 CHEMBL614774	IC50	5.22	5.22	5960.0	2

Parameter	Value	Units	Species
AUC	188.7	-	Chlorocebus sabaeus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania donovani	EC50	=	670.0	nM	6.17	Antileishmanial activity against intracellular amastigote stage of Leishmania do...	24874647
Leishmania donovani	EC50	=	670.0	nM	6.17	Antileishmanial activity against promastigote forms of beta-lactamase expressing...	25749014
Leishmania amazonensis	EC50	=	1400.0	nM	5.85	Antileishmanial activity against intracellular amastigote stage of Leishmania am...	24874647
MDA-MB-231	IC50	=	1790.0	nM	5.75	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by neutral red dye assa...	21700369
MDA-MB-231	IC50	=	1790.0	nM	5.75	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	35694693
SARS-CoV-2	IC50	=	2137.96	nM	5.67	IC50 for antiviral activity against SARS-CoV-2 in the Vero E6 cell line at 48 h ...	32353859
HT-29	IC50	=	4720.0	nM	5.33	Cytotoxicity against human HT-29 cells after 72 hrs by neutral red dye assay	21700369
HT-29	IC50	=	4720.0	nM	5.33	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	35694693
ADMET	EC50	=	5500.0	nM	5.26	Cytotoxicity against mouse J774A1 cells after 72 hrs by MTT assay	24874647
ADMET	EC50	=	5500.0	nM	5.26	Cytotoxicity against mouse J774A.1 cells assessed as inhibition of cell viabilit...	25749014
T-24	IC50	=	5960.0	nM	5.22	Cytotoxicity against human T24 cells after 72 hrs by neutral red dye assay	21700369
T-24	IC50	=	5960.0	nM	5.22	Antiproliferative activity against human T24 cells assessed as inhibition of cel...	35694693

PubMed	DOI	Target Context	# Activities
24625106	10.1021/jm500039e	Staphylococcus aureus	19
24625106	10.1021/jm500039e	No relevant target	6
24874647	10.1021/jm5000408	No relevant target	6
21700369	10.1016/j.ejmech.2011.05.060	T-24	4
21700369	10.1016/j.ejmech.2011.05.060	HT-29	3
21700369	10.1016/j.ejmech.2011.05.060	MDA-MB-231	3
24625106	10.1021/jm500039e	A549	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
32353859	10.1038/s41586-020-2286-9	Vero C1008	2
32353859	10.1038/s41586-020-2286-9	SARS-CoV-2	2
21700369	10.1016/j.ejmech.2011.05.060	ADMET	2
24874647	10.1021/jm5000408	Unchecked	1
25749014	10.1016/j.bmc.2015.02.020	ADMET	1
25749014	10.1016/j.bmc.2015.02.020	Leishmania donovani	1
25749014	10.1016/j.bmc.2015.02.020	Unchecked	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
35694693	10.1039/d2md00023g	MDA-MB-231	1
24874647	10.1021/jm5000408	ADMET	1
24874647	10.1021/jm5000408	Leishmania amazonensis	1

Data from ChEMBL 36 via Core Engine