Compound Detail

CHEMBL4858564

Enter ChEMBL ID:

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

Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858564
Phase	Preclinical
Structure Type	MOL
InChI Key	FEAZPCVGCIRWDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

706.8

MW (Da)

3.80

ALogP

HBA

HBD

159.3

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C36H35FN10O3S
MW	706.81
Aromatic Rings	6
Heavy Atoms	51
NP-Likeness	-1.66

Activity Summary

IC50 12 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	9.05	9.05	0.9	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	8.82	8.82	1.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.7	8.7	2.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.17	8.17	6.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.6	7.6	25.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.3	7.3	50.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.28	7.28	53.0	1
HCT-116 CHEMBL394	IC50	6.51	6.51	310.0	1
HCC1937 CHEMBL1075458	IC50	6.39	6.39	410.0	1
SW-620 CHEMBL612262	IC50	6.04	6.04	920.0	1
MDA-MB-468 CHEMBL614335	IC50	5.97	5.97	1080.0	1
MDA-MB-231 CHEMBL400	IC50	5.89	5.89	1300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 2	IC50	=	0.89	nM	9.05	Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated fo...	33740547
Poly [ADP-ribose] polymerase 1	IC50	=	1.5	nM	8.82	Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo...	33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2.0	nM	8.7	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ...	33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	6.8	nM	8.17	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ...	33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	25.0	nM	7.6	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ...	33740547
Serine/threonine-protein kinase mTOR	IC50	=	50.0	nM	7.3	Inhibition of mTOR (unknown origin)	33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	53.0	nM	7.28	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1...	33740547
HCT-116	IC50	=	310.0	nM	6.51	Antiproliferative activity against human BRCA-2 deficient HCT-116 cells assessed...	33740547
HCC1937	IC50	=	410.0	nM	6.39	Antiproliferative activity against human BRCA-1 deficient HCC1937 cells assessed...	33740547
SW-620	IC50	=	920.0	nM	6.04	Antiproliferative activity against human BRCA-2 proficient SW-620 cells assessed...	33740547
MDA-MB-468	IC50	=	1080.0	nM	5.97	Antiproliferative activity against human BRCA proficient MDA-MB-468 cells assess...	33740547
MDA-MB-231	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human BRCA proficient MDA-MB-231 cells assess...	33740547

Literature References

PubMed	DOI	Target Context	# Activities
33740547	10.1016/j.ejmech.2021.113357	MDA-MB-468	2
33740547	10.1016/j.ejmech.2021.113357	Poly [ADP-ribose] polymerase 1	1
33740547	10.1016/j.ejmech.2021.113357	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
33740547	10.1016/j.ejmech.2021.113357	HCT-116	1
33740547	10.1016/j.ejmech.2021.113357	SW-620	1
33740547	10.1016/j.ejmech.2021.113357	HCC1937	1
33740547	10.1016/j.ejmech.2021.113357	MDA-MB-231	1
33740547	10.1016/j.ejmech.2021.113357	Poly [ADP-ribose] polymerase 2	1
33740547	10.1016/j.ejmech.2021.113357	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
33740547	10.1016/j.ejmech.2021.113357	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
33740547	10.1016/j.ejmech.2021.113357	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
33740547	10.1016/j.ejmech.2021.113357	RAC-alpha serine/threonine-protein kinase	1
33740547	10.1016/j.ejmech.2021.113357	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine