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Compound Detail

CHEMBL1083785

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CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1083785
Phase Preclinical
Structure Type MOL
InChI Key QLNAEPZXTGNWCX-UHFFFAOYSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
3.36
ALogP
8
HBA
2
HBD
86.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N7OS
MW 423.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

Ki 9 meas. best 8.01
IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B
CHEMBL2185
 Ki 8.01 8.01 9.7 1
Aurora kinase A
CHEMBL4722
 Ki 7.92 7.92 12.0 1
Cyclin-dependent kinase 4
CHEMBL331
 Ki 7.66 7.66 22.0 1
Wee1-like protein kinase
CHEMBL5491
 Ki 6.7 6.7 199.5 1
A2780
CHEMBL614004
 IC50 6.66 6.66 221.0 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 6.53 6.53 297.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 Ki 6.35 6.35 448.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.21 6.21 622.0 1
Cyclin-dependent kinase 1
CHEMBL308
 Ki 6.07 6.07 851.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 Ki 5.97 5.97 1080.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B Ki = 9.7 nM 8.01 Inhibition of human recombinant Aurora B after 60 mins 20462263
Aurora kinase A Ki = 12.0 nM 7.92 Inhibition of human recombinant Aurora A after 30 mins 20462263
Cyclin-dependent kinase 4 Ki = 22.0 nM 7.66 Inhibition of CDK4 20462263
Wee1-like protein kinase Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
A2780 IC50 = 221.0 nM 6.66 Cytotoxicity against human A2780 cells after 96 hrs by MTT assay 20462263
Cyclin-dependent kinase 2 Ki = 297.0 nM 6.53 Inhibition of CDK2 20462263
Cyclin-dependent kinase 9 Ki = 448.0 nM 6.35 Inhibition of CDK9 20462263
MIA PaCa-2 IC50 = 622.0 nM 6.21 Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay 20462263
Cyclin-dependent kinase 1 Ki = 851.0 nM 6.07 Inhibition of CDK1 20462263
Cyclin-dependent kinase 7 Ki = 1080.0 nM 5.97 Inhibition of CDK7 20462263
ALK tyrosine kinase receptor Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
20462263 10.1021/jm901913s MIA PaCa-2 1
20462263 10.1021/jm901913s A2780 1
20462263 10.1021/jm901913s Cyclin-dependent kinase 9 1
20462263 10.1021/jm901913s Cyclin-dependent kinase 7 1
20462263 10.1021/jm901913s Cyclin-dependent kinase 4 1
20462263 10.1021/jm901913s Cyclin-dependent kinase 2 1
20462263 10.1021/jm901913s Cyclin-dependent kinase 1 1
20462263 10.1021/jm901913s Aurora kinase B 1
20462263 10.1021/jm901913s Aurora kinase A 1
20462263 10.1021/jm901913s Unchecked 1

Data from ChEMBL 36 via Core Engine