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Compound Detail

CHEMBL3736320

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CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3736320
Phase Preclinical
Structure Type MOL
InChI Key NYUZAHPHSBKPPK-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
4.66
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19F3N6O
MW 464.45
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.59

Activity Summary

IC50 10 meas. best 9.22
EC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.22 9.18 0.6 3
Bcr/Abl fusion protein
CHEMBL2096618
 EC50 9.0 8.35 1.0 2
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.7 8.0367 2.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 8.31 4.0 2
Bcr/Abl fusion protein
CHEMBL2096618
 IC50 8.12 8.12 7.5 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1708.28 ng.hr.mL-1 Rattus norvegicus
Cmax 3315.75 nM Rattus norvegicus
T1/2 1.14 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 0.6 nM 9.22 Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a... 26562217
Tyrosine-protein kinase ABL1 IC50 = 0.6 nM 9.22 Inhibition of ABL (unknown origin) by phosphocellulose paper disk assay 29407977
Tyrosine-protein kinase ABL1 IC50 = 0.8 nM 9.1 Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos... 26562217
Bcr/Abl fusion protein EC50 = 1.0 nM 9.0 Inhibition of wild-type Bcr-Abl autophosphorylation (unknown origin) expressed i... 26562217
Serine/threonine-protein kinase B-raf IC50 = 2.0 nM 8.7 Inhibition of full length FLAG-tagged BRAF V600E mutant (unknown origin) express... 29407977
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs... 26562217
Serine/threonine-protein kinase B-raf IC50 = 4.0 nM 8.4 Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting... 29407977
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ... 26562217
Bcr/Abl fusion protein IC50 = 7.5 nM 8.12 Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed a... 29407977
Bcr/Abl fusion protein IC50 = 7.5 nM 8.12 Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed a... 29407977
Bcr/Abl fusion protein EC50 = 20.0 nM 7.7 Inhibition of Bcr-Abl T315I mutant (unknown origin) autophosphorylation expresse... 26562217
Serine/threonine-protein kinase B-raf IC50 = 97.0 nM 7.01 Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in cel... 29407977

Literature References

PubMed DOI Target Context # Activities
26562217 10.1021/acs.jmedchem.5b01125 Bcr/Abl fusion protein 8
29407977 10.1016/j.ejmech.2018.01.053 Serine/threonine-protein kinase B-raf 5
26562217 10.1021/acs.jmedchem.5b01125 Rattus norvegicus 4
29407977 10.1016/j.ejmech.2018.01.053 ADMET 4
26562217 10.1021/acs.jmedchem.5b01125 NON-PROTEIN TARGET 3
29407977 10.1016/j.ejmech.2018.01.053 Unchecked 3
29407977 10.1016/j.ejmech.2018.01.053 Protein kinase C beta type 2
29407977 10.1016/j.ejmech.2018.01.053 Tyrosine-protein kinase Lyn 2
26562217 10.1021/acs.jmedchem.5b01125 ADMET 2
29407977 10.1016/j.ejmech.2018.01.053 Bcr/Abl fusion protein 2
29407977 10.1016/j.ejmech.2018.01.053 Tyrosine-protein kinase ABL1 2
26562217 10.1021/acs.jmedchem.5b01125 Tyrosine-protein kinase ABL1 2
29407977 10.1016/j.ejmech.2018.01.053 Caco-2 2
26562217 10.1021/acs.jmedchem.5b01125 High affinity nerve growth factor receptor 1
29407977 10.1016/j.ejmech.2018.01.053 Tyrosine-protein kinase ZAP-70 1
29407977 10.1016/j.ejmech.2018.01.053 Serine/threonine-protein kinase PLK1 1
29407977 10.1016/j.ejmech.2018.01.053 Serine/threonine-protein kinase PLK4 1
26562217 10.1021/acs.jmedchem.5b01125 Tyrosine-protein kinase Blk 1
26562217 10.1021/acs.jmedchem.5b01125 Tyrosine-protein kinase Yes 1
26562217 10.1021/acs.jmedchem.5b01125 BaF3 1

Data from ChEMBL 36 via Core Engine