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Compound Detail

CHEMBL4439395

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O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CCC2)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439395
Phase Preclinical
Structure Type MOL
InChI Key DTNFOGMAASDEQI-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.53
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O
MW 331.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.14

Activity Summary

IC50 8 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.64 7.64 23.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.62 7.62 24.0 1
Unchecked
CHEMBL612545
 IC50 6.72 6.7 192.0 2
MIA PaCa-2
CHEMBL614725
 IC50 6.61 6.61 247.0 1
ASPC1
CHEMBL612588
 IC50 6.5 6.5 315.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.04 6.04 911.0 1
BXPC-3
CHEMBL614530
 IC50 6.03 6.03 924.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 23.0 nM 7.64 Inhibition of CDK5/p35 (unknown origin) in presence of ATP 30343954
Cyclin-dependent kinase 2/cyclin E1 IC50 = 24.0 nM 7.62 Inhibition of CDK2/CyclinE (unknown origin) in presence of ATP 30343954
Unchecked IC50 = 192.0 nM 6.72 Antiproliferative activity against human S2-013 cells after 72 hrs by prestoblue... 30343954
Unchecked IC50 = 209.0 nM 6.68 Antiproliferative activity against human SUIT2 cells after 72 hrs by prestoblue ... 30343954
MIA PaCa-2 IC50 = 247.0 nM 6.61 Antiproliferative activity against human MIAPaCa2 cells after 72 hrs by prestobl... 30343954
ASPC1 IC50 = 315.0 nM 6.5 Antiproliferative activity against human AsPC1 cells after 72 hrs by prestoblue ... 30343954
Cyclin-dependent kinase 9 IC50 = 911.0 nM 6.04 Inhibition of CDK9 (unknown origin) 30343954
BXPC-3 IC50 = 924.0 nM 6.03 Antiproliferative activity against human BxPC3 cells after 72 hrs by prestoblue ... 30343954

Literature References

PubMed DOI Target Context # Activities
30343954 10.1016/j.bmcl.2018.10.020 Unchecked 4
30343954 10.1016/j.bmcl.2018.10.020 Cyclin-dependent kinase 2/cyclin E1 2
30343954 10.1016/j.bmcl.2018.10.020 MIA PaCa-2 2
30343954 10.1016/j.bmcl.2018.10.020 Cyclin-dependent kinase 5/CDK5 activator 1 2
30343954 10.1016/j.bmcl.2018.10.020 Leucine-rich repeat serine/threonine-protein kinase 2 1
30343954 10.1016/j.bmcl.2018.10.020 High affinity nerve growth factor receptor 1
30343954 10.1016/j.bmcl.2018.10.020 Serine/threonine-protein kinase PAK 1 1
30343954 10.1016/j.bmcl.2018.10.020 Mitogen-activated protein kinase 14 1
30343954 10.1016/j.bmcl.2018.10.020 Mitogen-activated protein kinase 10 1
30343954 10.1016/j.bmcl.2018.10.020 Tyrosine-protein kinase ITK/TSK 1
30343954 10.1016/j.bmcl.2018.10.020 Mitogen-activated protein kinase kinase kinase 12 1
30343954 10.1016/j.bmcl.2018.10.020 Aurora kinase B 1
30343954 10.1016/j.bmcl.2018.10.020 Aurora kinase A 1
30343954 10.1016/j.bmcl.2018.10.020 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
30343954 10.1016/j.bmcl.2018.10.020 Tyrosine-protein kinase BTK 1
30343954 10.1016/j.bmcl.2018.10.020 Cyclin-dependent kinase 9 1
30343954 10.1016/j.bmcl.2018.10.020 ASPC1 1
30343954 10.1016/j.bmcl.2018.10.020 BXPC-3 1

Data from ChEMBL 36 via Core Engine