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Compound Detail

CHEMBL4435124

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Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435124
Phase Preclinical
Structure Type MOL
InChI Key ODQXRRXTOCKOFT-KUARMEPBSA-N
Parent Compound CHEMBL4597087
Active Moiety CHEMBL4597087
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
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 -1.25

Activity Summary

IC50 11 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 9.0 9.0 1.0 1
MM1.S
CHEMBL4296471
 IC50 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 IC50 7.55 7.55 28.0 1
MOLT-4
CHEMBL614177
 IC50 7.3 7.3 50.0 1
U-937
CHEMBL612794
 IC50 7.11 7.11 78.0 1
MV4-11
CHEMBL613835
 IC50 6.87 6.87 135.0 1
JVM-2
CHEMBL2366359
 IC50 6.68 6.68 208.0 1
OVCAR-8
CHEMBL612555
 IC50 6.64 6.64 230.0 1
RPMI-8226
CHEMBL614882
 IC50 6.58 6.58 263.0 1
HuT78
CHEMBL613978
 IC50 6.53 6.53 298.0 1
HCT-116
CHEMBL394
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 1.0 nM 9.0 Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide ... 31301565
MM1.S IC50 = 21.0 nM 7.68 Antiproliferative activity against human MM1S cells assessed as reduction in cel... 31301565
Unchecked IC50 = 28.0 nM 7.55 Antiproliferative activity against human CEM/C1 cells assessed as reduction in c... 31301565
MOLT-4 IC50 = 50.0 nM 7.3 Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... 31301565
U-937 IC50 = 78.0 nM 7.11 Antiproliferative activity against human U937 cells assessed as reduction in cel... 31301565
MV4-11 IC50 = 135.0 nM 6.87 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 31301565
JVM-2 IC50 = 208.0 nM 6.68 Antiproliferative activity against human JVM2 cells assessed as reduction in cel... 31301565
OVCAR-8 IC50 = 230.0 nM 6.64 Cytotoxicity against human OVCAR8 cells assessed as reduction in cell viability ... 31301565
RPMI-8226 IC50 = 263.0 nM 6.58 Antiproliferative activity against human RPMI8226 cells assessed as reduction in... 31301565
HuT78 IC50 = 298.0 nM 6.53 Antiproliferative activity against human HUT78 cells assessed as reduction in ce... 31301565
HCT-116 IC50 = 440.0 nM 6.36 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 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 Unchecked 2
31301565 10.1016/j.ejmech.2019.07.017 OVCAR-8 1
31301565 10.1016/j.ejmech.2019.07.017 MM1.S 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

Data from ChEMBL 36 via Core Engine