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Compound Detail

CHEMBL5564324

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Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564324
Phase Preclinical
Structure Type MOL
InChI Key KAEQMJMTAFFZQK-UHFFFAOYSA-N
14
Targets
14
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
7.05
ALogP
3
HBA
2
HBD
46.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33N3O
MW 487.65
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 5.01
EC50 6 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 EC50 6.19 6.19 650.0 1
A-375
CHEMBL613859
 EC50 6.01 6.01 980.0 1
MCF7
CHEMBL387
 EC50 5.97 5.97 1070.0 1
Raji
CHEMBL614628
 EC50 5.9 5.9 1250.0 1
HeLa
CHEMBL399
 EC50 5.81 5.81 1560.0 1
IEC-6
CHEMBL4296440
 EC50 5.75 5.75 1780.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.01 5.01 9828.0 1
Serine/threonine-protein kinase haspin
CHEMBL1075163
 IC50 4.88 4.88 13150.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 4.68 4.68 20650.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 4.42 4.42 38050.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 4.4 4.4 39750.0 1
Aurora kinase B
CHEMBL2185
 IC50 4.39 4.39 40230.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 4.39 4.39 40890.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 4.29 4.29 50930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 EC50 = 650.0 nM 6.19 Cytotoxicity against human MIA PaCa-2 cells incubated for 48 to 72 hrs by MTT as... 39038808
A-375 EC50 = 980.0 nM 6.01 Cytotoxicity against human A-375 cells incubated for 48 to 72 hrs by MTT assay 39038808
MCF7 EC50 = 1070.0 nM 5.97 Cytotoxicity against human MCF7 cells incubated for 48 to 72 hrs by MTT assay 39038808
Raji EC50 = 1250.0 nM 5.9 Cytotoxicity against human Raji cells incubated for 48 to 72 hrs by MTT assay 39038808
HeLa EC50 = 1560.0 nM 5.81 Cytotoxicity against human HeLa cells incubated for 48 to 72 hrs by MTT assay 39038808
IEC-6 EC50 = 1780.0 nM 5.75 Cytotoxicity against rat IEC-6 cells incubated for 48 to 72 hrs by MTT assay 39038808
CDK9/cyclin T1 IC50 = 9828.0 nM 5.01 Inhibition of full-length N-terminal GST-tagged human CDK9 (1 to 372 residues) /... 39038808
Serine/threonine-protein kinase haspin IC50 = 13150.0 nM 4.88 Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-h... 39038808
Cyclin-dependent kinase 1/cyclin B1 IC50 = 20650.0 nM 4.68 Inhibition of human CDK1/CyclinB1 preincubated for 30 mins followed by ATP and U... 39038808
CDK2/Cyclin A2 IC50 = 38050.0 nM 4.42 Inhibition of full-length N-terminal GST-tagged human CDK2 (1 to 298 residues) /... 39038808
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 39750.0 nM 4.4 Inhibition of full-length N-terminal GST-tagged human CDK5 (1 to 292 residues) /... 39038808
Glycogen synthase kinase-3 alpha IC50 = 40890.0 nM 4.39 Inhibition of full-length N-terminal GST-tagged human GSK3alpha (1 to 483 residu... 39038808
Aurora kinase B IC50 = 40230.0 nM 4.39 Inhibition of human wild type Aurora B preincubated for 30 mins followed by ATP ... 39038808
Glycogen synthase kinase-3 beta IC50 = 50930.0 nM 4.29 Inhibition of full-length N-terminal GST-tagged human GSK3beta (1 to 420 residue... 39038808

Literature References

PubMed DOI Target Context # Activities
39038808 10.1021/acs.jmedchem.4c00718 HeLa 14
39038808 10.1021/acs.jmedchem.4c00718 ADMET 5
39038808 10.1021/acs.jmedchem.4c00718 Serine/threonine-protein kinase haspin 2
39038808 10.1021/acs.jmedchem.4c00718 Raji 1
39038808 10.1021/acs.jmedchem.4c00718 A-375 1
39038808 10.1021/acs.jmedchem.4c00718 MIA PaCa-2 1
39038808 10.1021/acs.jmedchem.4c00718 MCF7 1
39038808 10.1021/acs.jmedchem.4c00718 IEC-6 1
39038808 10.1021/acs.jmedchem.4c00718 CDK2/Cyclin A2 1
39038808 10.1021/acs.jmedchem.4c00718 Cyclin-dependent kinase 5/CDK5 activator 1 1
39038808 10.1021/acs.jmedchem.4c00718 CDK9/cyclin T1 1
39038808 10.1021/acs.jmedchem.4c00718 Glycogen synthase kinase-3 alpha 1
39038808 10.1021/acs.jmedchem.4c00718 Glycogen synthase kinase-3 beta 1
39038808 10.1021/acs.jmedchem.4c00718 Cyclin-dependent kinase 1/cyclin B1 1
39038808 10.1021/acs.jmedchem.4c00718 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine