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Compound Detail

CHEMBL5093894

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Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc2cccnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093894
Phase Preclinical
Structure Type MOL
InChI Key BPLVEFPXYUJTQJ-MHZLTWQESA-N
10
Targets
12
Activities
1
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
4.47
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28F2N6O
MW 526.59
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.21

Activity Summary

IC50 12 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KU812 cell line
CHEMBL613997
 IC50 10.0 10.0 0.1 1
K562
CHEMBL385
 IC50 9.4 8.7 0.4 2
BaF3
CHEMBL614524
 IC50 8.68 8.505 2.1 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.66 7.66 22.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.66 7.66 21.8 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.28 7.28 52.3 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 6.91 6.91 123.5 1
Jurkat
CHEMBL397
 IC50 6.07 6.07 850.7 1
U-937
CHEMBL612794
 IC50 6.06 6.06 867.6 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.96 4.96 11100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1386.0 ng.hr.mL-1 Mus musculus
AUC 1389.0 ng.hr.mL-1 Mus musculus
AUC 1443.0 ng.hr.mL-1 Mus musculus
AUC 1502.0 ng.hr.mL-1 Mus musculus
CL 62.0 mL.min-1.kg-1 Mus musculus
Cmax 244.97 nM Mus musculus
Cmax 2791.55 nM Mus musculus
F 32.0 % Mus musculus
MRT 8.22 hr Mus musculus
MRT 5.11 hr Mus musculus
T1/2 4.61 hr Mus musculus
T1/2 5.3 hr Mus musculus
Tmax 5.0 hr Mus musculus
Tmax 0.08 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KU812 cell line IC50 = 0.1 nM 10.0 Cytotoxicity against human KU812 cells assessed as inhibition of cell growth mea... 34011155
K562 IC50 = 0.4 nM 9.4 Cytotoxicity against human K562 cells assessed as cell growth inhibition measure... 34011155
BaF3 IC50 = 2.1 nM 8.68 Cytotoxicity against mouse BAF3 cells expressing native BCR-ABL assessed as inhi... 34011155
BaF3 IC50 = 4.7 nM 8.33 Cytotoxicity against mouse BAF3 cells expressing BCR-ABL T315I mutant assessed a... 34011155
K562 IC50 = 10.0 nM 8.0 Cytotoxicity against human K562 cells assessed as induction of cell death 34011155
Fibroblast growth factor receptor 1 IC50 = 22.0 nM 7.66 Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincub... 38294952
Fibroblast growth factor receptor 2 IC50 = 21.8 nM 7.66 Inhibition of FGFR2 (unknown origin) using FAM-P22 peptide as substrate preincub... 38294952
Fibroblast growth factor receptor 3 IC50 = 52.3 nM 7.28 Inhibition of FGFR3 (unknown origin) using FAM-P22 peptide as substrate preincub... 38294952
Fibroblast growth factor receptor 4 IC50 = 123.5 nM 6.91 Inhibition of FGFR4 (unknown origin) using FAM-P22 peptide as substrate preincub... 38294952
Jurkat IC50 = 850.7 nM 6.07 Cytotoxicity against human Jurkat cells assessed as inhibition of cell growth me... 34011155
U-937 IC50 = 867.6 nM 6.06 Cytotoxicity against human U-937 cells assessed as inhibition of cell growth mea... 34011155
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11100.0 nM 4.96 Inhibition of hERG 34011155

Literature References

PubMed DOI Target Context # Activities
34011155 10.1021/acs.jmedchem.1c00082 ADMET 18
34011155 10.1021/acs.jmedchem.1c00082 Tyrosine-protein kinase ABL1 10
34011155 10.1021/acs.jmedchem.1c00082 Salmonella typhimurium 5
34011155 10.1021/acs.jmedchem.1c00082 BaF3 3
34011155 10.1021/acs.jmedchem.1c00082 Unchecked 3
34011155 10.1021/acs.jmedchem.1c00082 BCR/ABL1 2
34011155 10.1021/acs.jmedchem.1c00082 K562 2
34011155 10.1021/acs.jmedchem.1c00082 Jurkat 1
34011155 10.1021/acs.jmedchem.1c00082 Bcr/Abl fusion protein 1
34011155 10.1021/acs.jmedchem.1c00082 U-937 1
34011155 10.1021/acs.jmedchem.1c00082 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34011155 10.1021/acs.jmedchem.1c00082 KU812 cell line 1
34011155 10.1021/acs.jmedchem.1c00082 Proto-oncogene tyrosine-protein kinase Src 1
34011155 10.1021/acs.jmedchem.1c00082 Fibroblast growth factor receptor 1 1
34011155 10.1021/acs.jmedchem.1c00082 Receptor-type tyrosine-protein kinase FLT3 1
34011155 10.1021/acs.jmedchem.1c00082 Vascular endothelial growth factor receptor 2 1
34011155 10.1021/acs.jmedchem.1c00082 Tyrosine-protein kinase Lyn 1
34011155 10.1021/acs.jmedchem.1c00082 Platelet-derived growth factor receptor alpha 1
38294952 10.1021/acs.jmedchem.3c02040 NCI-H716 1
38294952 10.1021/acs.jmedchem.3c02040 KATO III stomach cancer cell line 1

Data from ChEMBL 36 via Core Engine