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Compound Detail

CHEMBL4865059

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Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865059
Phase Preclinical
Structure Type MOL
InChI Key QGOJFKKLWHNNFG-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

613.7
MW (Da)
2.68
ALogP
12
HBA
2
HBD
169.8
PSA (Ų)
0.29
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 C30H31N9O4S
MW 613.70
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.44

Activity Summary

IC50 12 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 9.04 9.04 0.9 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.04 9.04 0.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.82 8.82 1.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.57 8.57 2.7 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.92 7.92 12.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.37 7.37 43.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.14 7.14 73.0 1
HCT-116
CHEMBL394
 IC50 6.55 6.55 280.0 1
HCC1937
CHEMBL1075458
 IC50 6.54 6.54 290.0 1
SW-620
CHEMBL612262
 IC50 6.06 6.06 880.0 1
MDA-MB-231
CHEMBL400
 IC50 6.04 6.04 920.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.99 5.99 1020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 0.91 nM 9.04 Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo... 33740547
Poly [ADP-ribose] polymerase 2 IC50 = 0.92 nM 9.04 Inhibition of PARP2 (unknown origin) using biotin-NAD+ as substrate incubated fo... 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1.5 nM 8.82 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.7 nM 8.57 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ... 33740547
Serine/threonine-protein kinase mTOR IC50 = 12.0 nM 7.92 Inhibition of mTOR (unknown origin) 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 43.0 nM 7.37 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1... 33740547
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 73.0 nM 7.14 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ... 33740547
HCT-116 IC50 = 280.0 nM 6.55 Antiproliferative activity against human BRCA-2 deficient HCT-116 cells assessed... 33740547
HCC1937 IC50 = 290.0 nM 6.54 Antiproliferative activity against human BRCA-1 deficient HCC1937 cells assessed... 33740547
SW-620 IC50 = 880.0 nM 6.06 Antiproliferative activity against human BRCA-2 proficient SW-620 cells assessed... 33740547
MDA-MB-231 IC50 = 920.0 nM 6.04 Antiproliferative activity against human BRCA proficient MDA-MB-231 cells assess... 33740547
MDA-MB-468 IC50 = 1020.0 nM 5.99 Antiproliferative activity against human BRCA proficient MDA-MB-468 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
33740547 10.1016/j.ejmech.2021.113357 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine