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Compound Detail

CHEMBL5597011

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O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1cccc(Cl)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597011
Phase Preclinical
Structure Type MOL
InChI Key YLOGPPCKNRATOS-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
8
PK Parameters
9
Publications
0
Known Names

Molecular Properties

472.9
MW (Da)
4.77
ALogP
5
HBA
0
HBD
42.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClF3N4O
MW 472.90
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.67

Activity Summary

IC50 6 meas. best 8.22
Kd 2 meas. best 7.28
EC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 8.22 7.5333 6.0 3
HCT-116
CHEMBL394
 IC50 7.3 7.3 50.0 1
ATP-dependent Clp protease proteolytic subunit, mitochondrial
CHEMBL4523305
 Kd 7.28 7.045 53.0 2
HL-60
CHEMBL383
 IC50 7.22 7.22 60.0 1
ATP-dependent Clp protease proteolytic subunit, mitochondrial
CHEMBL4523305
 EC50 7.1 7.1 80.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.3 4.3 49800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16353.12 ng.hr.mL-1 Rattus norvegicus
AUC 17251.66 ng.hr.mL-1 Rattus norvegicus
CL 144.3 mL.min-1.kg-1 Homo sapiens
Cmax 2.133 ug.mL-1 Rattus norvegicus
MRT 8.01 hr Rattus norvegicus
T1/2 0.4 hr Homo sapiens
T1/2 5.44 hr Rattus norvegicus
Tmax 1.29 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 6.0 nM 8.22 Antiproliferative activity against human MIA PaCa-2 cells overexpressing MTS-Clp... 39172943
HCT-116 IC50 = 50.0 nM 7.3 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 39172943
ATP-dependent Clp protease proteolytic subunit, mitochondrial Kd = 53.0 nM 7.28 Binding affinity to human recombinant N-terminal 6his/sumo tagged ClpP (57 to 27... 39172943
MIA PaCa-2 IC50 = 60.0 nM 7.22 Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... 39172943
HL-60 IC50 = 60.0 nM 7.22 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 39172943
MIA PaCa-2 IC50 = 69.0 nM 7.16 Antiproliferative activity against human MIA PaCa-2 cells transfected with ShNC ... 39172943
ATP-dependent Clp protease proteolytic subunit, mitochondrial EC50 = 80.0 nM 7.1 Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia co... 39172943
ATP-dependent Clp protease proteolytic subunit, mitochondrial Kd = 155.0 nM 6.81 Binding affinity to ClpP in human MIA PaCa-2 cells assessed as dissociation cons... 39172943
Cytochrome P450 3A4 IC50 = 49800.0 nM 4.3 Inhibition of CYP3A4 in human liver microsomes preincubated for 5 mins followed ... 39172943

Literature References

PubMed DOI Target Context # Activities
39172943 10.1021/acs.jmedchem.4c00798 MIA PaCa-2 56
39172943 10.1021/acs.jmedchem.4c00798 ADMET 28
39172943 10.1021/acs.jmedchem.4c00798 ATP-dependent Clp protease proteolytic subunit, mitochondrial 13
39172943 10.1021/acs.jmedchem.4c00798 Unchecked 13
39172943 10.1021/acs.jmedchem.4c00798 HCT-116 11
39172943 10.1021/acs.jmedchem.4c00798 HL-60 4
39172943 10.1021/acs.jmedchem.4c00798 Cell membrane 4
39172943 10.1021/acs.jmedchem.4c00798 Voltage-gated inwardly rectifying potassium channel KCNH2 2
39172943 10.1021/acs.jmedchem.4c00798 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine