Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1214141

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214141
Phase Preclinical
Structure Type MOL
InChI Key SZNYUUZOQHNEKB-UHFFFAOYSA-N
13
Targets
40
Activities
3
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.5
MW (Da)
6.08
ALogP
6
HBA
2
HBD
103.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24F3N7O2
MW 547.54
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.66

Activity Summary

IC50 37 meas. best 10.1
EC50 2 meas. best 7.0
Kd 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.1 7.2288 0.1 17
K562
CHEMBL385
 IC50 9.36 8.975 0.4 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.01 7.6483 1.0 6
SW-620
CHEMBL612262
 IC50 9.0 9.0 1.0 1
Bcr/Abl fusion protein
CHEMBL2096618
 IC50 8.9 8.9 1.2 2
COLO 205
CHEMBL614561
 IC50 8.3 8.3 5.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 8.1 8.1 8.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 IC50 8.1 8.1 8.0 1
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 7.72 7.72 18.9 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 7.72 7.72 18.9 2
Activated CDC42 kinase 1
CHEMBL4599
 IC50 7.6 7.6 25.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 Kd 7.25 7.25 56.0 1
HT-29
CHEMBL384
 EC50 7.0 7.0 100.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 5.28 5.28 5210.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 10145.92 ng.hr.mL-1 Mus musculus
AUC 479.48 ng.hr.mL-1 Mus musculus
CL 8.6 mL.min-1.kg-1 Mus musculus
Cmax 11707.0 nM Mus musculus
Cmax 3616.0 nM Mus musculus
F 36.0 % Mus musculus
T1/2 3.8 hr Mus musculus
T1/2 3.2 hr Mus musculus
Tmax 0.03 hr Mus musculus
Tmax 3.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.08 nM 10.1 Antiproliferative activity against human KU812 cells expressing wild type Bcr-Ab... 23088644
K562 IC50 = 0.44 nM 9.36 Antiproliferative activity against human K562 cells expressing wild type Bcr-Abl... 23088644
Tyrosine-protein kinase ABL1 IC50 = 0.97 nM 9.01 Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs b... 23088644
Tyrosine-protein kinase ABL1 IC50 = 0.97 nM 9.01 Inhibition of Bcr-Abl T315I mutant 23088644
SW-620 IC50 = 1.0 nM 9.0 Antiproliferative activity against human SW620 cells 20604564
Bcr/Abl fusion protein IC50 = 1.25 nM 8.9 Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by F... 23088644
Bcr/Abl fusion protein IC50 = 1.25 nM 8.9 Inhibition of wild type Bcr-Abl 23088644
K562 IC50 = 2.6 nM 8.59 Antiproliferative activity against imatinib-resistant human K562 cells expressin... 23088644
NON-PROTEIN TARGET IC50 = 3.15 nM 8.5 Antiproliferative activity against mouse BA/F3 cells expressing wild type Bcr-Ab... 23088644
COLO 205 IC50 = 5.0 nM 8.3 Antiproliferative activity against human COLO205 cells 20604564
NON-PROTEIN TARGET IC50 = 6.18 nM 8.21 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl T315I mu... 23088644
NON-PROTEIN TARGET IC50 = 8.0 nM 8.1 Antiproliferative activity against mouse BA/F3 cells expressing TrkC 20604564
Cytoplasmic tyrosine-protein kinase BMX IC50 = 8.0 nM 8.1 Inhibition of full-length recombinant human His-tagged BMX expressed in baculovi... 28140585
Mitogen-activated protein kinase kinase kinase kinase 2 IC50 = 8.0 nM 8.1 Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay 30153003
NON-PROTEIN TARGET IC50 = 9.0 nM 8.05 Antiproliferative activity against mouse BA/F3 cells expressing FGFR3 20604564
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl T315I mu... 20604564
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Antiproliferative activity against mouse BA/F3 cells expressing PDGFR 20604564
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Antiproliferative activity against mouse BA/F3 cells expressing Flt3-ITD 20604564
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 18.9 nM 7.72 Inhibition of RIPK1 (unknown origin) 38199165
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 18.9 nM 7.72 Inhibition of RIPK3 (unknown origin) 38199165

Literature References

PubMed DOI Target Context # Activities
20604564 10.1021/jm901808w NON-PROTEIN TARGET 25
20604564 10.1021/jm901808w Mus musculus 17
30153003 10.1021/acs.jmedchem.8b00882 BaF3 7
30153003 10.1021/acs.jmedchem.8b00882 OCI-AML-3 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
20604564 10.1021/jm901808w Tyrosine-protein kinase ABL1 5
20604564 10.1021/jm901808w BaF3 4
30153003 10.1021/acs.jmedchem.8b00882 ADMET 4
23088644 10.1021/jm301188x NON-PROTEIN TARGET 3
23088644 10.1021/jm301188x Tyrosine-protein kinase ABL1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
23088644 10.1021/jm301188x K562 2
- 10.6019/CHEMBL4495565 ADMET 2
38199165 10.1016/j.ejmech.2024.116123 Receptor-interacting serine/threonine-protein kinase 1 2
- 10.6019/CHEMBL4495565 Vero C1008 2
23088644 10.1021/jm301188x Bcr/Abl fusion protein 2
28140585 10.1021/acs.jmedchem.6b01413 Cytoplasmic tyrosine-protein kinase BMX 2
20604564 10.1021/jm901808w Unchecked 2
20604564 10.1021/jm901808w Casein kinase II 1

Data from ChEMBL 36 via Core Engine