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Compound Detail

CHEMBL3905910

VORUCICLIB
🧪 Phase II
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🧪 Phase II
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3905910
Name VORUCICLIB
Phase Phase II
Structure Type MOL
InChI Key MRPGRAKIAJJGMM-OCCSQVGLSA-N

Known Names

P-1446 P1446a-05 Voruciclib
11
Targets
14
Activities
2
Assay Types
0
PK Parameters
18
Publications
3
Known Names
4
Indications
1
Mechanisms

Molecular Properties

469.8
MW (Da)
4.32
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -ciclib

Extended Properties

Molecular Formula C22H19ClF3NO5
MW 469.84
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.63

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cyclin-dependent kinase 4 inhibitor INHIBITOR Cyclin-dependent kinase 4 ✓ ✓

Indications

Hematologic Neoplasms Leukemia, Lymphocytic, Chronic, B-Cell Melanoma Neoplasms

Activity Summary

IC50 13 meas. best 9.2
Ki 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 Ki 9.2 9.2 0.6 1
CDK9/Cyclin-T2
CHEMBL4523631
 IC50 9.2 9.2 0.6 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.77 7.585 1.7 2
Cyclin-dependent kinase 8
CHEMBL5719
 IC50 7.92 7.92 12.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.66 7.66 22.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 7.6 7.6 25.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.6 7.6 25.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.05 7.05 90.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.05 6.725 90.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.75 6.75 180.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 6.68 6.68 210.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/Cyclin-T2 IC50 = 0.626 nM 9.2 Inhibition of CDK9/Cyclin T2 (unknown origin) 35485642
CDK9/cyclin T1 Ki = 0.626 nM 9.2 Inhibition of CDK9/cyclin T1 (unknown origin) 35814933
Cyclin-dependent kinase 9 IC50 = 1.7 nM 8.77 Inhibition of CDK9 (unknown origin) 35814933
Cyclin-dependent kinase 8 IC50 = 12.0 nM 7.92 Inhibition of CDK8 (unknown origin) 35814933
CDK9/cyclin T1 IC50 = 22.0 nM 7.66 Inhibition of CDK9/cyclin T (unknown origin) 27171036
Cyclin-dependent kinase 1/cyclin B1 IC50 = 25.0 nM 7.6 Inhibition of CDK1/cyclin B (unknown origin) 27171036
Cyclin-dependent kinase 1 IC50 = 25.0 nM 7.6 Inhibition of CDK1 (unknown origin) 35814933
Cyclin-dependent kinase 4/cyclin D1 IC50 = 90.0 nM 7.05 Inhibition of recombinant CDK4/cyclin D1 (unknown origin) 27171036
Cyclin-dependent kinase 4 IC50 = 90.0 nM 7.05 Inhibition of CDK4 (unknown origin) 35814933
Cyclin-dependent kinase 2 IC50 = 180.0 nM 6.75 Inhibition of CDK2 (unknown origin) 35814933
Cyclin-dependent kinase 6 IC50 = 210.0 nM 6.68 Inhibition of CDK6 (unknown origin) 35814933
Cyclin-dependent kinase 5 IC50 = 210.0 nM 6.68 Inhibition of CDK5 (unknown origin) 35814933
Cyclin-dependent kinase 4 IC50 = 400.0 nM 6.4 Inhibition of CDK4 (unknown origin) 38569434
Cyclin-dependent kinase 9 IC50 = 400.0 nM 6.4 Inhibition of CDK9 (unknown origin) 38569434

Literature References

PubMed DOI Target Context # Activities
35814933 10.1039/d2md00040g Cyclin-dependent kinase 9 1
38569434 10.1016/j.ejmech.2024.116333 Cyclin-dependent kinase 9 1
38569434 10.1016/j.ejmech.2024.116333 Cyclin-dependent kinase 4 1
35814933 10.1039/d2md00040g CDK9/cyclin T1 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 8 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 5 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 4 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 2 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 1 1
27171036 10.1021/acs.jmedchem.6b00150 Cyclin-dependent kinase 4/cyclin D1 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 6 1
35485642 10.1021/acs.jmedchem.1c02064 CDK9/Cyclin-T2 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 9 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 6 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 4 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 1 1
27171036 10.1021/acs.jmedchem.6b00150 Cyclin-dependent kinase 1/cyclin B1 1
27171036 10.1021/acs.jmedchem.6b00150 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine