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Compound Detail

CHEMBL280074

OLOMOUCINE
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Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280074
Name OLOMOUCINE
Phase Preclinical
Structure Type MOL
InChI Key GTVPOLSIJWJJNY-UHFFFAOYSA-N
21
Targets
85
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.38
ALogP
7
HBA
3
HBD
87.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H18N6O
MW 298.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.95

Activity Summary

IC50 82 meas. best 5.92
Ki 3 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.92 5.2686 1200.0 7
Plasmodium falciparum
CHEMBL364
 IC50 5.57 5.278 2700.0 5
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 5.52 5.52 3000.0 2
Unchecked
CHEMBL612545
 IC50 5.52 4.9767 3000.0 9
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.4 5.4 3981.1 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.34 5.22 4600.0 4
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.3 5.225 5000.0 2
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 5.3 5.13 5000.0 6
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 5.2 5.2 6309.6 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.16 5.12 7000.0 4
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.16 5.16 7000.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.16 5.16 7000.0 4
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.16 5.16 7000.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.16 5.16 7000.0 6
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 4.6 4.56 25000.0 2
MCF7
CHEMBL387
 IC50 4.25 4.25 55900.0 1
CCRF-CEM
CHEMBL382
 IC50 4.21 4.21 62000.0 1
HCT-15
CHEMBL612263
 IC50 4.2 4.2 62500.0 1
SK-LU-1
CHEMBL614913
 IC50 4.17 4.17 68100.0 1
PC-3
CHEMBL390
 IC50 4.09 4.09 81000.0 1
U-251
CHEMBL615022
 IC50 4.09 4.09 81500.0 1
K562
CHEMBL385
 IC50 4.05 4.05 89300.0 1
Simplexvirus
CHEMBL613316
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 1200.0 nM 5.92 Inhibition of Cyclin-dependent kinase 2 10891109
Plasmodium falciparum IC50 = 2700.0 nM 5.57 Inhibitory activity against Plasmodium falciparum D6 12930149
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of Cdk5/p35 18077363
Plasmodium falciparum IC50 = 3000.0 nM 5.52 Antimicrobial activity against Plasmodium falciparum 20185316
Cyclin-dependent kinase 5 IC50 = 3000.0 nM 5.52 Inhibition of CDK5 16584130
Cyclin-dependent kinase 5 IC50 = 3000.0 nM 5.52 Inhibitory activity against Cyclin-dependent kinase 5 11063606
Cyclin-dependent kinase 2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 IC50 = 4600.0 nM 5.34 Inhibition of Cyclin-dependent kinase 1 10891109
Cyclin-dependent kinase 2/cyclin E IC50 = 5000.0 nM 5.3 Inhibition of CDK2/Cyclin E in presence of 15 uM ATP 17064068
Cyclin-dependent kinase 2/cyclin E1 IC50 = 5000.0 nM 5.3 Inhibition of CDK2/cyclin E 22819191
Cyclin-dependent kinase 1 IC50 = 6000.0 nM 5.22 Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase ooc... 9046330
Cyclin-dependent kinase 5 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Cyclin-dependent kinase 1/cyclin B1 IC50 = 7000.0 nM 5.16 Inhibition of human GST-CDK1/cyclin B1 expressed in baculovirus using [gamma-33P... 20638755
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of p33cdk2/cyclin E 18077363
Cyclin-dependent kinase 1/cyclin B1 IC50 = 7000.0 nM 5.16 Inhibition of human CDK1/cyclinB 19879023
Cyclin-dependent kinase 2/cyclin A IC50 = 7000.0 nM 5.16 Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected ... 20045222
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of CDK2/Cyclin A 18321716
Cyclin-dependent kinase 1 IC50 = 7000.0 nM 5.16 Inhibition of CDK1 16584130
Cyclin-dependent kinase 2 IC50 = 7000.0 nM 5.16 Inhibition of CDK2/Cyclin E 18321716

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Unchecked 6
20045224 10.1016/j.ejmech.2009.11.049 SK-LU-1 5
20045224 10.1016/j.ejmech.2009.11.049 MCF7 5
19879023 10.1016/j.ejmech.2009.10.002 SK-LU-1 3
19879023 10.1016/j.ejmech.2009.10.002 MCF7 3
18321716 10.1016/j.bmc.2008.02.046 Unchecked 3
22000924 10.1016/j.ejmech.2011.09.041 SNU-638 2
12941318 10.1016/s0960-894x(03)00631-0 Cyclin-dependent kinase 1/cyclin B 2
12930149 10.1021/jm0300983 Plasmodium falciparum 2
20045224 10.1016/j.ejmech.2009.11.049 PC-3 2
20045224 10.1016/j.ejmech.2009.11.049 U-251 2
20045224 10.1016/j.ejmech.2009.11.049 K562 2
19734910 10.1038/nchembio.215 Plasmodium falciparum 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
18321716 10.1016/j.bmc.2008.02.046 Cyclin-dependent kinase 2 2
19879023 10.1016/j.ejmech.2009.10.002 Cyclin-dependent kinase 1/cyclin B1 2
11063609 10.1021/jm000231g Unchecked 2
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
20045224 10.1016/j.ejmech.2009.11.049 HCT-15 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine