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Compound Detail

CHEMBL5287669

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O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287669
Phase Preclinical
Structure Type MOL
InChI Key DFULPGUTXZTYKA-UHFFFAOYSA-N
10
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.88
ALogP
4
HBA
0
HBD
39.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F3N4O
MW 440.47
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.98

Activity Summary

IC50 8 meas. best 7.31
EC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Z-138
CHEMBL4483276
 IC50 7.31 7.31 49.0 1
OCI-AML-3
CHEMBL4296479
 IC50 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 IC50 7.15 7.15 71.0 1
OCI-AML2
CHEMBL2366220
 IC50 7.12 7.12 76.0 1
SUM-159-PT
CHEMBL4483269
 IC50 7.11 7.11 77.0 1
HL-60
CHEMBL383
 IC50 7.05 7.05 90.0 1
MIA PaCa-2
CHEMBL614725
 IC50 7.0 7.0 100.0 1
HCT-116
CHEMBL394
 IC50 6.96 6.96 110.0 1
ATP-dependent Clp protease proteolytic subunit, mitochondrial
CHEMBL4523305
 EC50 6.41 6.41 390.0 1
Probable G-protein coupled receptor 132
CHEMBL3085618
 EC50 5.41 5.41 3920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Z-138 IC50 = 49.0 nM 7.31 Antiproliferative activity against human Z138 cells transfected with D190A mutan... 33656892
OCI-AML-3 IC50 = 60.0 nM 7.22 Cytotoxicity against human OCI-AML-3 cells assessed as cell growth inhibition me... 33656892
Unchecked IC50 = 71.0 nM 7.15 Cytotoxicity against human TEX cells assessed as cell growth inhibition measured... 33656892
OCI-AML2 IC50 = 76.0 nM 7.12 Cytotoxicity against human OCI-AML2 cells assessed as cell growth inhibition mea... 33656892
SUM-159-PT IC50 = 77.0 nM 7.11 Cytotoxicity against human SUM159PT cells assessed as cell growth inhibition mea... 33656892
HL-60 IC50 = 90.0 nM 7.05 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 39172943
MIA PaCa-2 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... 39172943
HCT-116 IC50 = 110.0 nM 6.96 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 39172943
ATP-dependent Clp protease proteolytic subunit, mitochondrial EC50 = 390.0 nM 6.41 Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia co... 39172943
Probable G-protein coupled receptor 132 EC50 = 3920.0 nM 5.41 Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA1... 38917049

Literature References

PubMed DOI Target Context # Activities
39172943 10.1021/acs.jmedchem.4c00798 MIA PaCa-2 6
39172943 10.1021/acs.jmedchem.4c00798 Unchecked 3
38917049 10.1021/acs.jmedchem.3c02164 Unchecked 2
39172943 10.1021/acs.jmedchem.4c00798 Voltage-gated inwardly rectifying potassium channel KCNH2 2
33656892 10.1021/acs.jmedchem.0c01640 Unchecked 1
33656892 10.1021/acs.jmedchem.0c01640 OCI-AML2 1
33656892 10.1021/acs.jmedchem.0c01640 OCI-AML-3 1
33656892 10.1021/acs.jmedchem.0c01640 SUM-159-PT 1
33656892 10.1021/acs.jmedchem.0c01640 Z-138 1
33656892 10.1021/acs.jmedchem.0c01640 HCT-116 1
38917049 10.1021/acs.jmedchem.3c02164 Probable G-protein coupled receptor 132 1
38917049 10.1021/acs.jmedchem.3c02164 Guanine nucleotide-binding protein subunit alpha-11 1
39172943 10.1021/acs.jmedchem.4c00798 ATP-dependent Clp protease proteolytic subunit, mitochondrial 1
39172943 10.1021/acs.jmedchem.4c00798 HCT-116 1
39172943 10.1021/acs.jmedchem.4c00798 HL-60 1

Data from ChEMBL 36 via Core Engine