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Compound Detail

CHEMBL115220

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O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115220
Phase Preclinical
Structure Type MOL
InChI Key RIGZCVNCFXYBEG-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
3.62
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O
MW 291.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.30

Activity Summary

IC50 13 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.43 7.43 37.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.43 7.43 37.0 1
HCT-116
CHEMBL394
 IC50 7.14 7.14 73.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.04 7.04 92.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.94 6.94 114.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 6.94 6.94 114.0 1
HT-29
CHEMBL384
 IC50 6.77 6.77 170.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.57 6.57 270.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.55 6.55 279.0 1
A2780
CHEMBL614004
 IC50 6.54 6.54 286.0 2
DU-145
CHEMBL613508
 IC50 6.19 6.19 651.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6188.27 ng.hr.mL-1 Rattus norvegicus
AUC 11123.74 ng.hr.mL-1 Rattus norvegicus
CL 27.8 mL.min-1.kg-1 Rattus norvegicus
CL 13.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 19.4 nM Rattus norvegicus
Cmax 9.63 nM Rattus norvegicus
F 89.8 % Rattus norvegicus
MRT 1.31 hr Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 2.38 hr Rattus norvegicus
Tmax 1.39 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 37.0 nM 7.43 In vitro inhibitory concentration against cyclin-dependent kinase 2-cyclin A com... 15189033
Cyclin-dependent kinase 2/cyclin A IC50 = 37.0 nM 7.43 Inhibition of cyclin dependent kinase 2-cyclin A 15828833
Cyclin-dependent kinase 2 IC50 = 37.0 nM 7.43 Inhibition of CDK2 16584130
HCT-116 IC50 = 73.0 nM 7.14 Inhibition of human HCT116 cell proliferation 15189033
Cyclin-dependent kinase 2/cyclin E IC50 = 92.0 nM 7.04 Inhibition of Cyclin-dependent kinase 2-cyclin E 15189033
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 114.0 nM 6.94 Inhibition of Cyclin-dependent kinase 5-p35nck5a 15189033
Cyclin-dependent kinase 5 IC50 = 114.0 nM 6.94 Inhibition of CDK5 16584130
HT-29 IC50 = 170.0 nM 6.77 Inhibition of human H-29 cell proliferation 15189033
Cyclin-dependent kinase 1/cyclin B IC50 = 270.0 nM 6.57 Inhibition of Cyclin dependent kinase 1-cyclinB 15189033
Cyclin-dependent kinase 1 IC50 = 279.0 nM 6.55 Inhibition of CDK1 16584130
A2780 IC50 = 286.0 nM 6.54 Antiproliferative activity against human A2780 cells 15189033
A2780 IC50 = 286.0 nM 6.54 Inhibitory concentration towards human ovarian carcinoma cell line A2780 15828833
DU-145 IC50 = 651.0 nM 6.19 Inhibition of human DU145 cell proliferation 15189033

Literature References

PubMed DOI Target Context # Activities
15189033 10.1021/jm031145u Rattus norvegicus 12
15828833 10.1021/jm0408870 ADMET 2
15189033 10.1021/jm031145u RAC-alpha serine/threonine-protein kinase 1
15189033 10.1021/jm031145u Glycogen synthase kinase-3 beta 1
15189033 10.1021/jm031145u Fibroblast growth factor receptor 1 1
30343954 10.1016/j.bmcl.2018.10.020 Cyclin-dependent kinase 2/cyclin E1 1
15189033 10.1021/jm031145u Epidermal growth factor receptor 1
15189033 10.1021/jm031145u Casein kinase II 1
15189033 10.1021/jm031145u Serine/threonine-protein kinase Chk1 1
15189033 10.1021/jm031145u CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 1
15189033 10.1021/jm031145u Aurora kinase B 1
15189033 10.1021/jm031145u Cyclin-dependent kinase 2/cyclin A 1
15189033 10.1021/jm031145u Tyrosine-protein kinase ABL 1
15189033 10.1021/jm031145u Cyclin-dependent kinase 4/cyclin D1 1
15189033 10.1021/jm031145u Cyclin-dependent kinase 1/cyclin B 1
15189033 10.1021/jm031145u Cyclin-dependent kinase 5/CDK5 activator 1 1
15189033 10.1021/jm031145u Cyclin-dependent kinase 2/cyclin E 1
15189033 10.1021/jm031145u DU-145 1
15189033 10.1021/jm031145u HCT-116 1
15189033 10.1021/jm031145u HT-29 1

Data from ChEMBL 36 via Core Engine