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Compound Detail

CHEMBL1094304

OLOMOUCINE II
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CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094304
Name OLOMOUCINE II
Phase Preclinical
Structure Type MOL
InChI Key NDUVSANREQEDRE-CQSZACIVSA-N
20
Targets
29
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.91
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H26N6O2
MW 370.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.56

Activity Summary

IC50 19 meas. best 7.7
EC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.3 7.3 50.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.57 6.57 270.0 1
Unchecked
CHEMBL612545
 IC50 6.23 5.575 590.0 2
Unchecked
CHEMBL612545
 EC50 6.22 6.22 595.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.09 6.09 815.0 1
CCRF-CEM
CHEMBL382
 IC50 5.52 5.325 3000.0 2
Spiral organ of cochlea
CHEMBL4296537
 EC50 5.52 5.52 3000.0 1
Vaccinia virus
CHEMBL613493
 EC50 5.42 5.42 3800.0 1
HCT-116
CHEMBL394
 IC50 5.39 5.39 4100.0 1
MCF7
CHEMBL387
 EC50 5.34 5.34 4600.0 1
MCF7
CHEMBL387
 IC50 5.28 5.16 5300.0 2
BJ
CHEMBL614358
 EC50 5.27 5.27 5400.0 1
RPMI-8226
CHEMBL614882
 EC50 5.22 5.22 6000.0 1
G-361
CHEMBL614036
 IC50 5.2 5.12 6300.0 2
HOS
CHEMBL614736
 IC50 5.2 5.085 6300.0 2
U-266
CHEMBL2366315
 EC50 5.14 5.14 7200.0 1
CCRF-CEM
CHEMBL382
 EC50 5.09 5.09 8100.0 1
HeLa
CHEMBL399
 EC50 5.0 5.0 9900.0 1
K562
CHEMBL385
 IC50 4.96 4.8 11100.0 2
Leishmania major
CHEMBL612879
 IC50 4.33 4.33 47200.0 1
Leishmania donovani
CHEMBL367
 IC50 4.21 4.21 62400.0 1
Voltage-dependent N-type calcium channel subunit alpha-1B
CHEMBL4478
 EC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B IC50 = 20.0 nM 7.7 Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B 12392733
Cyclin-dependent kinase 2/cyclin E1 IC50 = 50.0 nM 7.3 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 270.0 nM 6.57 Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate 22770608
Unchecked IC50 = 590.0 nM 6.23 Inhibition of Leishmania CRK3/CYC6 using histone H1/[gamma33-P]ATP as substrate ... 25937014
Unchecked EC50 = 595.0 nM 6.22 Protection against cisplatin-induced cell death in neonatal mouse HEI-OC1 cells ... 30091915
CDK9/cyclin T1 IC50 = 815.0 nM 6.09 Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
Spiral organ of cochlea EC50 = 3000.0 nM 5.52 Protection against cisplatin-induced toxicity in P3 mouse cochlear explants asse... 30091915
CCRF-CEM IC50 = 3000.0 nM 5.52 In vitro cytotoxic effect on CEM cancer cell line 12392733
Vaccinia virus EC50 = 3800.0 nM 5.42 Antiviral activity against Vaccinia virus infected in human HFF cells assessed a... 36961984
HCT-116 IC50 = 4100.0 nM 5.39 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608
MCF7 EC50 = 4600.0 nM 5.34 Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by c... 20192247
MCF7 IC50 = 5300.0 nM 5.28 In vitro cytotoxic effect on MCF-7 cancer cell line 12392733
BJ EC50 = 5400.0 nM 5.27 Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal... 20192247
RPMI-8226 EC50 = 6000.0 nM 5.22 Cytotoxicity against human RPMI8226 cells assessed as viable cells after 72 hrs ... 20192247
HOS IC50 = 6300.0 nM 5.2 In vitro cytotoxic effect on HOS cancer cell line 12392733
G-361 IC50 = 6300.0 nM 5.2 In vitro cytotoxic effect on G361 cancer cell line 12392733
U-266 EC50 = 7200.0 nM 5.14 Cytotoxicity against human U266 cells assessed as viable cells after 72 hrs by c... 20192247
CCRF-CEM IC50 = 7400.0 nM 5.13 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
CCRF-CEM EC50 = 8100.0 nM 5.09 Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by ca... 20192247
MCF7 IC50 = 9100.0 nM 5.04 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608

Literature References

PubMed DOI Target Context # Activities
25937014 10.1016/j.bmcl.2015.04.030 Unchecked 4
20192247 10.1021/np900681y HeLa 1
36961984 10.1021/acs.jmedchem.3c00069 Vaccinia virus 1
22770608 10.1016/j.ejmech.2012.06.036 CCRF-CEM 1
22770608 10.1016/j.ejmech.2012.06.036 G-361 1
22770608 10.1016/j.ejmech.2012.06.036 HOS 1
22770608 10.1016/j.ejmech.2012.06.036 Cyclin-dependent kinase 5/CDK5 activator 1 1
22770608 10.1016/j.ejmech.2012.06.036 CDK9/cyclin T1 1
22770608 10.1016/j.ejmech.2012.06.036 Cyclin-dependent kinase 1
24936234 10.1021/ml3002083 Voltage-dependent N-type calcium channel subunit alpha-1B 1
20192247 10.1021/np900681y BJ 1
12392733 10.1016/s0960-894x(02)00693-5 Cyclin-dependent kinase 1/cyclin B 1
20192247 10.1021/np900681y U-266 1
20192247 10.1021/np900681y RPMI-8226 1
20192247 10.1021/np900681y CCRF-CEM 1
20192247 10.1021/np900681y MCF7 1
12392733 10.1016/s0960-894x(02)00693-5 G-361 1
12392733 10.1016/s0960-894x(02)00693-5 HOS 1
12392733 10.1016/s0960-894x(02)00693-5 CCRF-CEM 1
12392733 10.1016/s0960-894x(02)00693-5 K562 1

Data from ChEMBL 36 via Core Engine