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Compound Detail

CHEMBL4451854

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Cl.Cn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451854
Phase Preclinical
Structure Type MOL
InChI Key ZRBKTKQJJFAWIF-KPVRICSOSA-N
Parent Compound CHEMBL4596143
Active Moiety CHEMBL4596143
9
Targets
10
Activities
1
Assay Types
11
PK Parameters
15
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
3.82
ALogP
5
HBA
2
HBD
59.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21Cl2FN4OS
MW 455.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

IC50 10 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.9 8.9 1.3 1
MM1.S
CHEMBL4296471
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.15 7.215 7.0 2
CCRF-CEM
CHEMBL382
 IC50 8.1 8.1 8.0 1
MOLT-4
CHEMBL614177
 IC50 7.85 7.85 14.0 1
RPMI-8226
CHEMBL614882
 IC50 7.31 7.31 49.0 1
U-937
CHEMBL612794
 IC50 6.73 6.73 188.0 1
MV4-11
CHEMBL613835
 IC50 6.36 6.36 441.0 1
HCT-116
CHEMBL394
 IC50 6.02 6.02 950.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3886.0 ng.hr.mL-1 Rattus norvegicus
AUC 3940.5 ng.hr.mL-1 Rattus norvegicus
AUC 1481.1 ng.hr.mL-1 Rattus norvegicus
AUC 1507.7 ng.hr.mL-1 Rattus norvegicus
Cmax 1009.72 nM Rattus norvegicus
Cmax 3434.94 nM Rattus norvegicus
F 52.0 % Rattus norvegicus
T1/2 4.74 hr Rattus norvegicus
T1/2 3.52 hr Rattus norvegicus
Tmax 2.75 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 1.26 nM 8.9 Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide ... 31301565
MM1.S IC50 = 2.0 nM 8.7 Antiproliferative activity against human MM1S cells assessed as reduction in cel... 31301565
Unchecked IC50 = 7.0 nM 8.15 Antiproliferative activity against human CEM/C1 cells assessed as reduction in c... 31301565
CCRF-CEM IC50 = 8.0 nM 8.1 Antiproliferative activity against human CCRF-CEM cells assessed as reduction in... 31301565
MOLT-4 IC50 = 14.0 nM 7.85 Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... 31301565
RPMI-8226 IC50 = 49.0 nM 7.31 Antiproliferative activity against human RPMI8226 cells assessed as reduction in... 31301565
U-937 IC50 = 188.0 nM 6.73 Antiproliferative activity against human U937 cells assessed as reduction in cel... 31301565
MV4-11 IC50 = 441.0 nM 6.36 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 31301565
Unchecked IC50 = 531.0 nM 6.28 Antiproliferative activity against human Mino cells assessed as reduction in cel... 31301565
HCT-116 IC50 = 950.0 nM 6.02 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31301565

Literature References

PubMed DOI Target Context # Activities
31301565 10.1016/j.ejmech.2019.07.017 ADMET 18
31301565 10.1016/j.ejmech.2019.07.017 HCT-116 6
31301565 10.1016/j.ejmech.2019.07.017 RAC-alpha serine/threonine-protein kinase 4
31301565 10.1016/j.ejmech.2019.07.017 MM1.S 4
31301565 10.1016/j.ejmech.2019.07.017 Unchecked 2
31301565 10.1016/j.ejmech.2019.07.017 OVCAR-8 1
31301565 10.1016/j.ejmech.2019.07.017 RPMI-8226 1
31301565 10.1016/j.ejmech.2019.07.017 MOLT-4 1
31301565 10.1016/j.ejmech.2019.07.017 MV4-11 1
31301565 10.1016/j.ejmech.2019.07.017 HuT78 1
31301565 10.1016/j.ejmech.2019.07.017 JVM-2 1
31301565 10.1016/j.ejmech.2019.07.017 U-937 1
31301565 10.1016/j.ejmech.2019.07.017 CCRF-CEM 1
31301565 10.1016/j.ejmech.2019.07.017 K562 1
31301565 10.1016/j.ejmech.2019.07.017 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine