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Compound Detail

CHEMBL4861171

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Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861171
Phase Preclinical
Structure Type MOL
InChI Key KAPAUCQOBGHPCQ-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

680.7
MW (Da)
4.30
ALogP
11
HBA
2
HBD
156.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31F3N8O4S
MW 680.71
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.64 8.64 2.3 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.0 7.0 100.8 1
HCC1937
CHEMBL1075458
 IC50 6.3 6.3 500.0 1
HCT-116
CHEMBL394
 IC50 6.16 6.16 690.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.79 5.79 1630.0 1
MDA-MB-231
CHEMBL400
 IC50 5.5 5.5 3170.0 1
SW-620
CHEMBL612262
 IC50 5.47 5.47 3370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.3 nM 8.64 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 33740547
Poly [ADP-ribose] polymerase 1 IC50 = 100.8 nM 7.0 Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo... 33740547
HCC1937 IC50 = 500.0 nM 6.3 Antiproliferative activity against human BRCA-1 deficient HCC1937 cells assessed... 33740547
HCT-116 IC50 = 690.0 nM 6.16 Antiproliferative activity against human BRCA-2 deficient HCT-116 cells assessed... 33740547
MDA-MB-468 IC50 = 1630.0 nM 5.79 Antiproliferative activity against human BRCA proficient MDA-MB-468 cells assess... 33740547
MDA-MB-231 IC50 = 3170.0 nM 5.5 Antiproliferative activity against human BRCA proficient MDA-MB-231 cells assess... 33740547
SW-620 IC50 = 3370.0 nM 5.47 Antiproliferative activity against human BRCA-2 proficient SW-620 cells assessed... 33740547

Literature References

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