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Compound Detail

CHEMBL133712

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CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133712
Phase Preclinical
Structure Type MOL
InChI Key RTDFHOPDAYJLII-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
4.56
ALogP
4
HBA
1
HBD
63.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13NO3
MW 303.32
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.02

Activity Summary

IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.38 5.38 4200.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.38 5.38 4200.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B IC50 = 4200.0 nM 5.38 Inhibition of Cyclin-dependent kinase 1-cyclin B from M phase starfish (Marthast... 12593668
Cyclin-dependent kinase 1/cyclin B1 IC50 = 4200.0 nM 5.38 Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB 15664865
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 17500.0 nM 4.76 Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe... 30234987

Literature References

PubMed DOI Target Context # Activities
12593668 10.1021/jm021090g Cyclin-dependent kinase 5/CDK5 activator 1 2
12593668 10.1021/jm021090g ATP-dependent translocase ABCB1 2
30234987 10.1021/acs.jmedchem.8b00049 HCT-116 1
12593668 10.1021/jm021090g Cyclin-dependent kinase 1/cyclin B 1
30234987 10.1021/acs.jmedchem.8b00049 CDK7/Cyclin H/MNAT1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 5/CDK5 activator 1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 4/cyclin D1 1
30234987 10.1021/acs.jmedchem.8b00049 CDK2/Cyclin A2 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 2/cyclin E1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 1/cyclin B1 1
15664865 10.1016/j.bmcl.2004.10.091 Cyclin-dependent kinase 4/cyclin D1 1
15664865 10.1016/j.bmcl.2004.10.091 Cyclin-dependent kinase 2/cyclin E1 1
15664865 10.1016/j.bmcl.2004.10.091 Cyclin-dependent kinase 5/CDK5 activator 1 1
15664865 10.1016/j.bmcl.2004.10.091 Cyclin-dependent kinase 1/cyclin B1 1
11814809 10.1016/s0960-894x(01)00769-7 NCI/ADR-RES 1
11814809 10.1016/s0960-894x(01)00769-7 IGROV-1 1
11814809 10.1016/s0960-894x(01)00769-7 SNB-75 1
11814809 10.1016/s0960-894x(01)00769-7 KM12 1
11814809 10.1016/s0960-894x(01)00769-7 SF-268 1
12593668 10.1021/jm021090g Tumor Cell line 1

Data from ChEMBL 36 via Core Engine