Compound Detail

CHEMBL4525049

Enter ChEMBL ID:

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

N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4525049
Phase	Preclinical
Structure Type	MOL
InChI Key	XKHXPTSUVPZYDW-IYARVYRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.9

MW (Da)

5.23

ALogP

HBA

HBD

75.9

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BT-549 CHEMBL614072	IC50	7.28	7.28	53.0	1
A498 CHEMBL614516	IC50	7.24	7.24	57.0	1
Hs-578T CHEMBL614645	IC50	7.13	7.13	74.0	1
AD293 CHEMBL4630775	IC50	7.12	7.12	76.0	1
MDA-MB-231 CHEMBL400	IC50	7.1	7.1	80.0	1
MCF-10A CHEMBL614321	IC50	6.97	6.97	108.0	1
4T1 CHEMBL612589	IC50	6.94	6.94	116.0	1
HeLa CHEMBL399	IC50	6.82	6.82	150.0	1
HK-2 CHEMBL4296428	IC50	6.73	6.73	187.0	1
MRC5 CHEMBL614181	IC50	6.71	6.71	197.0	1
L02 CHEMBL4296457	IC50	6.56	6.56	278.0	1
HepG2 CHEMBL395	IC50	6.33	6.33	473.0	1
A549 CHEMBL392	IC50	5.79	5.79	1620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-549	IC50	=	53.0	nM	7.28	Antiproliferative activity against human BT-549 cells assessed as inhibition of ...	37837671
A498	IC50	=	57.0	nM	7.24	Antiproliferative activity against human A498 cells assessed as reduction in cel...	38564299
Hs-578T	IC50	=	74.0	nM	7.13	Antiproliferative activity against human Hs-578T cells assessed as inhibition of...	37837671
AD293	IC50	=	76.0	nM	7.12	Antiproliferative activity against human A-293 cells assessed as reduction in ce...	38564299
MDA-MB-231	IC50	=	80.0	nM	7.1	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	37837671
MCF-10A	IC50	=	108.0	nM	6.97	Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth i...	37837671
4T1	IC50	=	116.0	nM	6.94	Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cel...	37837671
HeLa	IC50	=	150.0	nM	6.82	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	37837671
HK-2	IC50	=	187.0	nM	6.73	Cytotoxicity against HK-2 cells assessed as inhibition of cell growth incubated ...	37837671
MRC5	IC50	=	197.0	nM	6.71	Cytotoxicity against human MRC5 cells assessed as inhibition of cell growth incu...	37837671
L02	IC50	=	278.0	nM	6.56	Cytotoxicity against human L02 cells assessed as inhibition of cell growth incub...	37837671
HepG2	IC50	=	473.0	nM	6.33	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	37837671
A549	IC50	=	1620.0	nM	5.79	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	37837671

PubMed	DOI	Target Context	# Activities
37837671	10.1016/j.ejmech.2023.115858	MDA-MB-231	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
37837671	10.1016/j.ejmech.2023.115858	CDK9/cyclin T1	2
38564299	10.1021/acs.jmedchem.4c00312	Cyclin-dependent kinase 9	1
38564299	10.1021/acs.jmedchem.4c00312	A498	1
38564299	10.1021/acs.jmedchem.4c00312	AD293	1
-	10.6019/EOS300108	HepG2	1
37837671	10.1016/j.ejmech.2023.115858	BT-549	1
37837671	10.1016/j.ejmech.2023.115858	MCF-10A	1
37837671	10.1016/j.ejmech.2023.115858	L02	1
37837671	10.1016/j.ejmech.2023.115858	4T1	1
37837671	10.1016/j.ejmech.2023.115858	A549	1
37837671	10.1016/j.ejmech.2023.115858	HeLa	1
37837671	10.1016/j.ejmech.2023.115858	Hs-578T	1
37837671	10.1016/j.ejmech.2023.115858	HepG2	1
37837671	10.1016/j.ejmech.2023.115858	HK-2	1
37837671	10.1016/j.ejmech.2023.115858	MRC5	1
37837671	10.1016/j.ejmech.2023.115858	ADMET	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine