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Compound Detail

CHEMBL5595003

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N#Cc1cccc(CN2CCc3[nH]c(NCc4ccc(F)cc4)nc(=O)c3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595003
Phase Preclinical
Structure Type MOL
InChI Key BQHRFHUEHRHTBI-UHFFFAOYSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
2.95
ALogP
5
HBA
2
HBD
84.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20FN5O
MW 389.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

IC50 8 meas. best 7.52
EC50 5 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 7.52 7.52 30.1 1
MV4-11
CHEMBL613835
 IC50 7.52 7.52 30.0 1
OCI-AML2
CHEMBL2366220
 IC50 7.41 7.41 39.2 1
HL-60
CHEMBL383
 IC50 7.39 7.39 40.5 1
Kasumi 1
CHEMBL613988
 IC50 7.39 7.39 41.1 1
U-937
CHEMBL612794
 IC50 7.11 7.11 78.2 1
MV4-11
CHEMBL613835
 EC50 7.11 6.195 78.0 2
THP-1
CHEMBL614245
 IC50 7.1 7.1 79.7 1
K562
CHEMBL385
 IC50 6.88 6.88 131.8 1
ATP-dependent Clp protease proteolytic subunit, mitochondrial
CHEMBL4523305
 EC50 6.1 5.99 790.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 30.0 nM 7.52 Anti-leukemia activity against human MV4-11 cells assessed as decrease in cell p... 38620134
MOLM-13 IC50 = 30.1 nM 7.52 Anti-leukemia activity against human MOLM-13 cells assessed as decrease in cell ... 38620134
OCI-AML2 IC50 = 39.2 nM 7.41 Anti-leukemia activity against human OCI-AML2 cells assessed as decrease in cell... 38620134
HL-60 IC50 = 40.5 nM 7.39 Anti-leukemia activity against human HL-60 cells assessed as decrease in cell pr... 38620134
Kasumi 1 IC50 = 41.1 nM 7.39 Anti-leukemia activity against human Kasumi 1 cells assessed as decrease in cell... 38620134
MV4-11 EC50 = 78.0 nM 7.11 Anti-leukemia activity against human MV4-11 cells assessed as decrease in cell p... 38620134
U-937 IC50 = 78.2 nM 7.11 Anti-leukemia activity against human U-937 cells assessed as decrease in cell pr... 38620134
THP-1 IC50 = 79.7 nM 7.1 Anti-leukemia activity against human THP-1 cells assessed as decrease in cell pr... 38620134
K562 IC50 = 131.8 nM 6.88 Anti-leukemia activity against human K562 cells assessed as decrease in cell pro... 38620134
ATP-dependent Clp protease proteolytic subunit, mitochondrial EC50 = 790.0 nM 6.1 Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase... 38620134
ATP-dependent Clp protease proteolytic subunit, mitochondrial EC50 = 970.0 nM 6.01 Agonist activity at human Casein lysing protease P (HsClpP) assessed as proteoly... 38620134
ATP-dependent Clp protease proteolytic subunit, mitochondrial EC50 = 1370.0 nM 5.86 Binding affinity to human Casein lysing protease P (HsClpP) assessed as change i... 38620134
MV4-11 EC50 = 5200.0 nM 5.28 Anti-leukemia activity against human MV4-11 cells assessed as decrease in cell p... 38620134

Literature References

PubMed DOI Target Context # Activities
38620134 10.1021/acs.jmedchem.4c00338 MV4-11 15
38620134 10.1021/acs.jmedchem.4c00338 ATP-dependent Clp protease proteolytic subunit, mitochondrial 9
38620134 10.1021/acs.jmedchem.4c00338 K562 3
38620134 10.1021/acs.jmedchem.4c00338 MOLM-13 1
38620134 10.1021/acs.jmedchem.4c00338 U-937 1
38620134 10.1021/acs.jmedchem.4c00338 OCI-AML2 1
38620134 10.1021/acs.jmedchem.4c00338 THP-1 1
38620134 10.1021/acs.jmedchem.4c00338 HL-60 1
38620134 10.1021/acs.jmedchem.4c00338 Kasumi 1 1
38620134 10.1021/acs.jmedchem.4c00338 Unchecked 1
38620134 10.1021/acs.jmedchem.4c00338 Bone marrow cell 1

Data from ChEMBL 36 via Core Engine