Compound Detail

CHEMBL4868711

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Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868711
Phase	Preclinical
Structure Type	MOL
InChI Key	VAXCTJXSWDBQDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

611.7

MW (Da)

3.89

ALogP

HBA

HBD

144.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	7.65	7.65	22.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.5	6.5	319.0	1
HCT-116 CHEMBL394	IC50	5.4	5.4	3970.0	1
HCC1937 CHEMBL1075458	IC50	5.34	5.34	4580.0	1
MDA-MB-231 CHEMBL400	IC50	5.14	5.14	7170.0	1
SW-620 CHEMBL612262	IC50	5.1	5.1	7980.0	1
MDA-MB-468 CHEMBL614335	IC50	5.03	5.03	9260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 1	IC50	=	22.56	nM	7.65	Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo...	33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	319.0	nM	6.5	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ...	33740547
HCT-116	IC50	=	3970.0	nM	5.4	Antiproliferative activity against human BRCA-2 deficient HCT-116 cells assessed...	33740547
HCC1937	IC50	=	4580.0	nM	5.34	Antiproliferative activity against human BRCA-1 deficient HCC1937 cells assessed...	33740547
MDA-MB-231	IC50	=	7170.0	nM	5.14	Antiproliferative activity against human BRCA proficient MDA-MB-231 cells assess...	33740547
SW-620	IC50	=	7980.0	nM	5.1	Antiproliferative activity against human BRCA-2 proficient SW-620 cells assessed...	33740547
MDA-MB-468	IC50	=	9260.0	nM	5.03	Antiproliferative activity against human BRCA proficient MDA-MB-468 cells assess...	33740547

PubMed	DOI	Target Context	# Activities
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	MDA-MB-468	1

Data from ChEMBL 36 via Core Engine