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Compound Detail

CHEMBL477064

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CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477064
Phase Preclinical
Structure Type MOL
InChI Key DXMZEMWEDCPBNA-DHDCSXOGSA-N
9
Targets
11
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

479.3
MW (Da)
2.58
ALogP
6
HBA
3
HBD
100.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18IN3O4
MW 479.27
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.78

Activity Summary

IC50 11 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.52 7.47 30.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.15 7.15 71.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.54 5.57 290.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.3 6.3 501.0 1
HCT-116
CHEMBL394
 IC50 6.14 6.14 730.0 1
MCF7
CHEMBL387
 IC50 6.06 6.06 880.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.0 6.0 1000.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.92 5.92 1200.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 30.0 nM 7.52 Inhibition of CDK4/Cyclin D1 assessed as inhibition of retinoblastoma susceptibi... 19317452
Cyclin-dependent kinase 4/cyclin D1 IC50 = 38.0 nM 7.42 Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculoviru... 30234987
CDK2/Cyclin A2 IC50 = 71.0 nM 7.15 Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi... 30234987
Cyclin-dependent kinase 1/cyclin B1 IC50 = 290.0 nM 6.54 Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru... 30234987
Cyclin-dependent kinase 2/cyclin E1 IC50 = 501.0 nM 6.3 Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus... 30234987
HCT-116 IC50 = 730.0 nM 6.14 Cytotoxicity against human HCT116 cells after 3 days by SRB assay 19317452
MCF7 IC50 = 880.0 nM 6.06 Cytotoxicity against human MCF7 cells after 3 days by SRB assay 19317452
CDK9/cyclin T1 IC50 = 1000.0 nM 6.0 Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus... 30234987
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 1200.0 nM 5.92 Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe... 30234987
Cyclin-dependent kinase 2 IC50 = 1600.0 nM 5.8 Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibil... 19317452
Cyclin-dependent kinase 1/cyclin B1 IC50 = 25300.0 nM 4.6 Inhibition of CDK1/Cyclin B1 assessed as inhibition of retinoblastoma susceptibi... 19317452

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 U2OS 7
19317452 10.1021/jm801026e Liver microsomes 2
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 4/cyclin D1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 6 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 4 1
30234987 10.1021/acs.jmedchem.8b00049 HCT-116 1
30234987 10.1021/acs.jmedchem.8b00049 CDK9/cyclin T1 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
19317452 10.1021/jm801026e MCF7 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
19317452 10.1021/jm801026e Cyclin-dependent kinase 4/cyclin D1 1
19317452 10.1021/jm801026e Cyclin-dependent kinase 1/cyclin B1 1
19317452 10.1021/jm801026e Cyclin-dependent kinase 2 1
19317452 10.1021/jm801026e HCT-116 1

Data from ChEMBL 36 via Core Engine