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Compound Detail

CHEMBL5078321

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CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4F)C3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078321
Phase Preclinical
Structure Type MOL
InChI Key YFIGOXZDFNSYNP-SFHVURJKSA-N
11
Targets
11
Activities
1
Assay Types
8
PK Parameters
13
Publications
0
Known Names

Molecular Properties

528.0
MW (Da)
3.51
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31ClFN9O
MW 528.04
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -2.28

Activity Summary

IC50 11 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-BE(2)
CHEMBL5058623
 IC50 9.0 9.0 1.0 1
NCI-H524
CHEMBL2366342
 IC50 8.47 8.47 3.4 1
NCI-H209
CHEMBL2366365
 IC50 7.68 7.68 20.7 1
NCI-H2171
CHEMBL2366213
 IC50 7.57 7.57 27.1 1
Aurora kinase A
CHEMBL4722
 IC50 7.41 7.41 38.6 1
NCI-H82
CHEMBL2366077
 IC50 7.29 7.29 51.7 1
NCI-H211
CHEMBL4523578
 IC50 6.98 6.98 104.6 1
NCI-H446
CHEMBL612440
 IC50 6.92 6.92 120.1 1
NCI-H526
CHEMBL2366102
 IC50 6.47 6.47 340.0 1
NCI-H146
CHEMBL4523572
 IC50 5.93 5.93 1177.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2092.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 702.0 ng.hr.mL-1 Mus musculus
AUC 533.0 ng.hr.mL-1 Mus musculus
CL 53.7 mL.min-1.kg-1 Mus musculus
Cmax 748.05 nM Mus musculus
F 16.8 % Mus musculus
T1/2 4.0 hr Mus musculus
T1/2 1.6 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-BE(2) IC50 = 1.0 nM 9.0 Growth inhibition of human SKNBE2 cells assessed as reduction in cell viability ... 34009981
NCI-H524 IC50 = 3.36 nM 8.47 Growth inhibition of human NCI-H524 cells assessed as reduction in cell viabilit... 34009981
NCI-H209 IC50 = 20.7 nM 7.68 Growth inhibition of human NCI-H209 cells assessed as reduction in cell viabilit... 34009981
NCI-H2171 IC50 = 27.1 nM 7.57 Growth inhibition of human NCI-H2171 cells assessed as reduction in cell viabili... 34009981
Aurora kinase A IC50 = 38.6 nM 7.41 Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to... 34009981
NCI-H82 IC50 = 51.7 nM 7.29 Growth inhibition of human NCI-H82 cells assessed as reduction in cell viability... 34009981
NCI-H211 IC50 = 104.6 nM 6.98 Growth inhibition of human NCI-H211 cells assessed as reduction in cell viabilit... 34009981
NCI-H446 IC50 = 120.1 nM 6.92 Growth inhibition of human NCI-H446 cells assessed as reduction in cell viabilit... 34009981
NCI-H526 IC50 = 340.0 nM 6.47 Growth inhibition of human NCI-H526 cells assessed as reduction in cell viabilit... 34009981
NCI-H146 IC50 = 1177.0 nM 5.93 Growth inhibition of human NCI-H146 cells assessed as reduction in cell viabilit... 34009981
Unchecked IC50 = 2092.0 nM 5.68 Growth inhibition of human NCI-H841 cells assessed as reduction in cell viabilit... 34009981

Literature References

PubMed DOI Target Context # Activities
34009981 10.1021/acs.jmedchem.0c01806 ADMET 10
34009981 10.1021/acs.jmedchem.0c01806 Unchecked 8
34009981 10.1021/acs.jmedchem.0c01806 Aurora kinase A 3
34009981 10.1021/acs.jmedchem.0c01806 Aurora kinase B 2
34009981 10.1021/acs.jmedchem.0c01806 NCI-H82 2
34009981 10.1021/acs.jmedchem.0c01806 NCI-H446 2
34009981 10.1021/acs.jmedchem.0c01806 NCI-H211 1
34009981 10.1021/acs.jmedchem.0c01806 NCI-H524 1
34009981 10.1021/acs.jmedchem.0c01806 NCI-H2171 1
34009981 10.1021/acs.jmedchem.0c01806 NCI-H526 1
34009981 10.1021/acs.jmedchem.0c01806 NCI-H209 1
34009981 10.1021/acs.jmedchem.0c01806 NCI-H146 1
34009981 10.1021/acs.jmedchem.0c01806 SK-N-BE(2) 1

Data from ChEMBL 36 via Core Engine