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Compound Detail

CHEMBL5561233

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C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561233
Phase Preclinical
Structure Type MOL
InChI Key USZDDOBUMPPACY-GFCCVEGCSA-N
14
Targets
14
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 -0.95

Activity Summary

IC50 14 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 mTOR
CHEMBL2842
 IC50 7.65 7.65 22.4 1
A2780
CHEMBL614004
 IC50 7.05 7.05 90.0 1
Granta-519
CHEMBL4483240
 IC50 7.0 7.0 100.0 1
OCI-Ly10
CHEMBL4483285
 IC50 7.0 7.0 100.0 1
HCT-116
CHEMBL394
 IC50 6.82 6.82 150.0 1
LoVo
CHEMBL614721
 IC50 6.82 6.82 150.0 1
NCI-H446
CHEMBL612440
 IC50 6.64 6.64 230.0 1
SUD4
CHEMBL613711
 IC50 6.52 6.52 300.0 1
HT-29
CHEMBL384
 IC50 6.46 6.46 350.0 1
DLD-1
CHEMBL614285
 IC50 6.34 6.34 460.0 1
PC-3
CHEMBL390
 IC50 6.11 6.11 780.0 1
CAPAN-1
CHEMBL614536
 IC50 6.09 6.09 820.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.3 5.3 4953.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 46664.0 ng.hr.mL-1 Mus musculus
AUC 46674.0 ng.hr.mL-1 Mus musculus
Cmax 18.87 ug.mL-1 Mus musculus
T1/2 2.01 hr Mus musculus
Tmax 0.5 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 mTOR IC50 = 22.38 nM 7.65 Inhibition of human mTOR 39053006
A2780 IC50 = 90.0 nM 7.05 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 39053006
Granta-519 IC50 = 100.0 nM 7.0 Antiproliferative activity against human Granta-519 cells assessed as inhibition... 39053006
OCI-Ly10 IC50 = 100.0 nM 7.0 Antiproliferative activity against human OCI-Ly10 cells assessed as inhibition o... 39053006
LoVo IC50 = 150.0 nM 6.82 Antiproliferative activity against human LoVo cells assessed as inhibition of ce... 39053006
HCT-116 IC50 = 150.0 nM 6.82 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 39053006
NCI-H446 IC50 = 230.0 nM 6.64 Antiproliferative activity against human NCI-H446 cells assessed as inhibition o... 39053006
SUD4 IC50 = 300.0 nM 6.52 Antiproliferative activity against human SU-DHL-4 cells assessed as inhibition o... 39053006
HT-29 IC50 = 350.0 nM 6.46 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 39053006
DLD-1 IC50 = 460.0 nM 6.34 Antiproliferative activity against human DLD-1 cells assessed as inhibition of c... 39053006
PC-3 IC50 = 780.0 nM 6.11 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 39053006
CAPAN-1 IC50 = 820.0 nM 6.09 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 39053006
Tyrosine-protein kinase Lck IC50 = 4953.5 nM 5.3 Inhibition of human LCK 39053006

Literature References

PubMed DOI Target Context # Activities
39053006 10.1021/acs.jmedchem.4c00734 ADMET 12
39053006 10.1021/acs.jmedchem.4c00734 Tyrosine-protein kinase JAK1 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 Aurora kinase B 2
39053006 10.1021/acs.jmedchem.4c00734 Interleukin-1 receptor-associated kinase 4 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
39053006 10.1021/acs.jmedchem.4c00734 ATR/ATRIP 1
39053006 10.1021/acs.jmedchem.4c00734 Granta-519 1
39053006 10.1021/acs.jmedchem.4c00734 A2780 1
39053006 10.1021/acs.jmedchem.4c00734 OCI-Ly10 1

Data from ChEMBL 36 via Core Engine