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Compound Detail

CHEMBL5172767

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COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172767
Phase Preclinical
Structure Type MOL
InChI Key RGHLRMNPUGUZEY-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
3.76
ALogP
8
HBA
2
HBD
101.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22F3N7O2
MW 521.50
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.44

Activity Summary

IC50 6 meas. best 6.86
Kd 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase RIO2
CHEMBL6000
 Kd 8.21 8.175 6.1 2
Serine/threonine-protein kinase RIO2
CHEMBL6000
 IC50 6.86 6.86 139.0 1
HT-29
CHEMBL384
 IC50 6.42 6.42 380.0 1
MKN-1
CHEMBL614352
 IC50 6.21 5.99 610.0 2
U-87 MG
CHEMBL614247
 IC50 5.78 5.78 1650.0 1
MOLT-4
CHEMBL614177
 IC50 5.67 5.67 2120.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 24.93 nM Rattus norvegicus
F 3.06 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase RIO2 Kd = 6.1 nM 8.21 Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) e... 35584513
Serine/threonine-protein kinase RIO2 Kd = 7.3 nM 8.14 Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by ... 37859717
Serine/threonine-protein kinase RIO2 IC50 = 139.0 nM 6.86 Inhibition of N-terminal hexahistidine-SUMO-tagged human full length RIOK2 (resi... 35584513
HT-29 IC50 = 380.0 nM 6.42 Antiproliferative activity against human HT-29 cells assessed as cell growth inh... 35584513
MKN-1 IC50 = 610.0 nM 6.21 Antiproliferative activity against human MKN-1 cells assessed as cell growth inh... 35584513
U-87 MG IC50 = 1650.0 nM 5.78 Antiproliferative activity against human U-87 MG cells assessed as inhibition of... 37859717
MKN-1 IC50 = 1690.0 nM 5.77 Antiproliferative activity against human MKN-1 cells assessed as inhibition of c... 37859717
MOLT-4 IC50 = 2120.0 nM 5.67 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 37859717

Literature References

PubMed DOI Target Context # Activities
35584513 10.1021/acs.jmedchem.2c00271 Serine/threonine-protein kinase RIO2 6
35584513 10.1021/acs.jmedchem.2c00271 ADMET 4
37859717 10.1039/d3md00209h No relevant target 4
35584513 10.1021/acs.jmedchem.2c00271 Serine/threonine-protein kinase RIO1 2
35584513 10.1021/acs.jmedchem.2c00271 Serine/threonine-protein kinase RIO3 2
35584513 10.1021/acs.jmedchem.2c00271 Unchecked 2
35584513 10.1021/acs.jmedchem.2c00271 MKN-1 2
35584513 10.1021/acs.jmedchem.2c00271 No relevant target 2
35584513 10.1021/acs.jmedchem.2c00271 Receptor-type tyrosine-protein kinase FLT3 1
35584513 10.1021/acs.jmedchem.2c00271 HT-29 1
37859717 10.1039/d3md00209h Serine/threonine-protein kinase RIO2 1
37859717 10.1039/d3md00209h U-87 MG 1
37859717 10.1039/d3md00209h MKN-1 1
37859717 10.1039/d3md00209h MOLT-4 1

Data from ChEMBL 36 via Core Engine