Compound Detail

CHEMBL4438741

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Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4438741
Phase	Preclinical
Structure Type	MOL
InChI Key	CRTCKATZPLYUCW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

593.6

MW (Da)

2.52

ALogP

HBA

HBD

156.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	8.59	8.51	2.6	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.32	7.74	4.8	2
HCC1937 CHEMBL1075458	IC50	7.09	6.275	81.0	2
HCT-116 CHEMBL394	IC50	6.68	6.24	211.0	2
MDA-MB-231 CHEMBL400	IC50	6.35	5.9	443.0	2
MDA-MB-468 CHEMBL614335	IC50	5.59	5.59	2570.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 1	IC50	=	2.57	nM	8.59	Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in p...	31846325
Poly [ADP-ribose] polymerase 1	IC50	=	3.75	nM	8.43	Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence ass...	35051747
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4.786	nM	8.32	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ...	31846325
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	69.0	nM	7.16	Inhibition of PI3K-alpha (unknown origin) incubated for 40 mins in presence of A...	35051747
HCC1937	IC50	=	81.0	nM	7.09	Inhibition of cell proliferation in human HCC1937 cells incubated for 72 hrs by ...	35051747
HCT-116	IC50	=	211.0	nM	6.68	Inhibition of cell proliferation in human HCT-116 cells incubated for 72 hrs by ...	35051747
MDA-MB-231	IC50	=	443.0	nM	6.35	Inhibition of cell proliferation in human MDA-MB-231 cells incubated for 72 hrs ...	35051747
HCT-116	IC50	=	1584.89	nM	5.8	Antiproliferative activity against human HCT116 cells measured after 7 days by C...	31846325
MDA-MB-468	IC50	=	2570.4	nM	5.59	Antiproliferative activity against human MDA-MB-468 cells measured after 7 days ...	31846325
HCC1937	IC50	=	3467.37	nM	5.46	Antiproliferative activity against human HCC1937 cells measured after 7 days by ...	31846325
MDA-MB-231	IC50	=	3548.13	nM	5.45	Antiproliferative activity against human MDA-MB-231 cells measured after 7 days ...	31846325

PubMed	DOI	Target Context	# Activities
31846325	10.1021/acs.jmedchem.9b00622	MDA-MB-468	8
31846325	10.1021/acs.jmedchem.9b00622	Unchecked	7
31846325	10.1021/acs.jmedchem.9b00622	HCT-116	1
31846325	10.1021/acs.jmedchem.9b00622	HCC1937	1
31846325	10.1021/acs.jmedchem.9b00622	MDA-MB-231	1
31846325	10.1021/acs.jmedchem.9b00622	Poly [ADP-ribose] polymerase 1	1
31846325	10.1021/acs.jmedchem.9b00622	ADMET	1
31846325	10.1021/acs.jmedchem.9b00622	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
35051747	10.1016/j.ejmech.2022.114109	Poly [ADP-ribose] polymerase 1	1
35051747	10.1016/j.ejmech.2022.114109	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
35051747	10.1016/j.ejmech.2022.114109	HCT-116	1
35051747	10.1016/j.ejmech.2022.114109	HCC1937	1
35051747	10.1016/j.ejmech.2022.114109	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine