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Compound Detail

CHEMBL5549943

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C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5549943
Phase Preclinical
Structure Type MOL
InChI Key IJEDYDGSAXSVPY-GFCCVEGCSA-N
19
Targets
19
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.01
ALogP
8
HBA
1
HBD
106.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N6O3S
MW 412.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

IC50 19 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATR/ATRIP
CHEMBL4106138
 IC50 8.8 8.8 1.6 1
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 8.6 8.6 2.5 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.34 7.34 45.8 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.92 6.92 119.0 1
Granta-519
CHEMBL4483240
 IC50 6.72 6.72 190.0 1
A2780
CHEMBL614004
 IC50 6.47 6.47 340.0 1
OCI-Ly10
CHEMBL4483285
 IC50 6.37 6.37 430.0 1
LoVo
CHEMBL614721
 IC50 6.23 6.23 590.0 1
HCT-116
CHEMBL394
 IC50 6.18 6.18 660.0 1
NCI-H446
CHEMBL612440
 IC50 6.0 6.0 990.0 1
HT-29
CHEMBL384
 IC50 5.92 5.92 1190.0 1
SUD4
CHEMBL613711
 IC50 5.75 5.75 1790.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.69 5.69 2059.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.59 5.59 2594.0 1
DLD-1
CHEMBL614285
 IC50 5.58 5.58 2650.0 1
Serine-protein kinase ATM
CHEMBL3797
 IC50 5.49 5.49 3205.0 1
CAPAN-1
CHEMBL614536
 IC50 5.35 5.35 4430.0 1
PC-3
CHEMBL390
 IC50 5.28 5.28 5280.0 1
NUAK family SNF1-like kinase 1
CHEMBL5784
 IC50 5.14 5.14 7314.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 139888.0 ng.hr.mL-1 Mus musculus
AUC 140007.0 ng.hr.mL-1 Mus musculus
Cmax 19.8 ug.mL-1 Mus musculus
T1/2 2.29 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATR/ATRIP IC50 = 1.6 nM 8.8 Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincub... 39053006
Serine/threonine-protein kinase ATR IC50 = 2.5 nM 8.6 Inhibition of human ATR 39053006
Serine/threonine-protein kinase mTOR IC50 = 45.83 nM 7.34 Inhibition of human mTOR 39053006
DNA-dependent protein kinase catalytic subunit IC50 = 119.0 nM 6.92 Inhibition of human DNA-PK 39053006
Granta-519 IC50 = 190.0 nM 6.72 Antiproliferative activity against human Granta-519 cells assessed as inhibition... 39053006
A2780 IC50 = 340.0 nM 6.47 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 39053006
OCI-Ly10 IC50 = 430.0 nM 6.37 Antiproliferative activity against human OCI-Ly10 cells assessed as inhibition o... 39053006
LoVo IC50 = 590.0 nM 6.23 Antiproliferative activity against human LoVo cells assessed as inhibition of ce... 39053006
HCT-116 IC50 = 660.0 nM 6.18 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 39053006
NCI-H446 IC50 = 990.0 nM 6.0 Antiproliferative activity against human NCI-H446 cells assessed as inhibition o... 39053006
HT-29 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 39053006
SUD4 IC50 = 1790.0 nM 5.75 Antiproliferative activity against human SU-DHL-4 cells assessed as inhibition o... 39053006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2059.0 nM 5.69 Inhibition of human PI3Kalpha 39053006
Tyrosine-protein kinase Lck IC50 = 2594.0 nM 5.59 Inhibition of human LCK 39053006
DLD-1 IC50 = 2650.0 nM 5.58 Antiproliferative activity against human DLD-1 cells assessed as inhibition of c... 39053006
Serine-protein kinase ATM IC50 = 3205.0 nM 5.49 Inhibition of human ATM 39053006
CAPAN-1 IC50 = 4430.0 nM 5.35 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 39053006
PC-3 IC50 = 5280.0 nM 5.28 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 39053006
NUAK family SNF1-like kinase 1 IC50 = 7314.0 nM 5.14 Inhibition of human ARK5 39053006

Literature References

PubMed DOI Target Context # Activities
39053006 10.1021/acs.jmedchem.4c00734 Granta-519 26
39053006 10.1021/acs.jmedchem.4c00734 ADMET 22
39053006 10.1021/acs.jmedchem.4c00734 Unchecked 3
39053006 10.1021/acs.jmedchem.4c00734 Interleukin-1 receptor-associated kinase 4 2
39053006 10.1021/acs.jmedchem.4c00734 HT-29 2
39053006 10.1021/acs.jmedchem.4c00734 A2780 2
39053006 10.1021/acs.jmedchem.4c00734 Receptor-type tyrosine-protein kinase FLT3 2
39053006 10.1021/acs.jmedchem.4c00734 Serine/threonine-protein kinase 17B 2
39053006 10.1021/acs.jmedchem.4c00734 Tyrosine-protein kinase Lyn 2
39053006 10.1021/acs.jmedchem.4c00734 AMPK alpha2/beta1/gamma1 2
39053006 10.1021/acs.jmedchem.4c00734 Cyclin-dependent kinase 2 2
39053006 10.1021/acs.jmedchem.4c00734 Tyrosine-protein kinase JAK1 2
39053006 10.1021/acs.jmedchem.4c00734 Aurora kinase B 2
39053006 10.1021/acs.jmedchem.4c00734 Serine/threonine-protein kinase BRSK2 2
39053006 10.1021/acs.jmedchem.4c00734 Tyrosine-protein kinase ABL1 2
39053006 10.1021/acs.jmedchem.4c00734 Tyrosine-protein kinase Mer 2
39053006 10.1021/acs.jmedchem.4c00734 Tyrosine-protein kinase BTK 2
39053006 10.1021/acs.jmedchem.4c00734 Tyrosine-protein kinase Lck 2
39053006 10.1021/acs.jmedchem.4c00734 NUAK family SNF1-like kinase 1 2
39053006 10.1021/acs.jmedchem.4c00734 Serine/threonine-protein kinase mTOR 2

Data from ChEMBL 36 via Core Engine