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Compound Detail

CHEMBL3969723

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CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3969723
Phase Preclinical
Structure Type MOL
InChI Key QLUYMIVVAYRECT-OCCSQVGLSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
3.30
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClNO5
MW 401.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 1.07

Activity Summary

IC50 17 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.7 7.7 20.0 3
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.7 7.4 20.0 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.2 7.2 63.0 3
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.2 7.2 63.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 7.1 7.1 79.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.1 7.1 79.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.65 6.65 224.0 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 396.0 1
HT-29
CHEMBL384
 IC50 6.24 6.24 580.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.59 5.57 2540.0 2
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.54 5.54 2870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 20.0 nM 7.7 Inhibition of full length recombinant C-terminal 6His-tagged human Cdk9/full-len... 29370702
CDK9/cyclin T1 IC50 = 20.0 nM 7.7 Inhibition of CDK9/cyclin T1 (unknown origin) after 30 mins in presence of [gamm... 30733087
Cyclin-dependent kinase 9 IC50 = 20.0 nM 7.7 Inhibition of CDK9 (unknown origin) 38564299
CDK9/cyclin T1 IC50 = 20.0 nM 7.7 Inhibition of human CDK9 (1 to 372 residues)/cyclin T1 (1 to 726 residues) in pr... 27171036
Cyclin-dependent kinase 4/cyclin D1 IC50 = 63.0 nM 7.2 Inhibition of human N-terminal GST-tagged CDK4/cyclin D1 expressed in baculoviru... 27171036
Cyclin-dependent kinase 4/cyclin D1 IC50 = 63.0 nM 7.2 Inhibition of human GST-tagged CDK4/cyclin D1 expressed in baculovirus infected ... 29370702
Cyclin-dependent kinase 4/cyclin D1 IC50 = 63.0 nM 7.2 Inhibition of human CDK4/cyclin D1 expressed in baculovirus expression system af... 30733087
Cyclin-dependent kinase 4 IC50 = 63.0 nM 7.2 Inhibition of CDK4 (unknown origin) 38564299
Cyclin-dependent kinase 1/cyclin B1 IC50 = 79.0 nM 7.1 Inhibition of CDK1/cyclin B (unknown origin) 27171036
Cyclin-dependent kinase 9 IC50 = 79.0 nM 7.1 Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay 38564299
Cyclin-dependent kinase 1 IC50 = 79.0 nM 7.1 Inhibition of CDK1 (unknown origin) 38564299
CDK2/Cyclin A2 IC50 = 224.0 nM 6.65 Inhibition of recombinant human N-terminal GST-tagged CDK2/cyclin A expressed in... 27171036
Unchecked IC50 = 396.0 nM 6.4 Inhibition of CDK6/cyclin D (unknown origin) 27171036
HT-29 IC50 = 580.0 nM 6.24 Antiproliferative activity against human HT-29 cells assessed as reduction in [3... 30733087
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2540.0 nM 5.59 Inhibition of human CDK2/cyclin E expressed in baculovirus infected Sf9 insect c... 27171036
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2800.0 nM 5.55 Inhibition of human CDK2/cyclin E expressed in baculovirus expression system aft... 30733087
CDK7/Cyclin H/MNAT1 IC50 = 2870.0 nM 5.54 Inhibition of CDK7/cyclin H/MAT1 (unknown origin) 27171036

Literature References

PubMed DOI Target Context # Activities
38564299 10.1021/acs.jmedchem.4c00312 Cyclin-dependent kinase 9 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 4/cyclin D1 1
38564299 10.1021/acs.jmedchem.4c00312 Cyclin-dependent kinase 4 1
38564299 10.1021/acs.jmedchem.4c00312 Cyclin-dependent kinase 1 1
30733087 10.1016/j.bmc.2019.01.027 HT-29 1
30733087 10.1016/j.bmc.2019.01.027 CDK9/cyclin T1 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 2/cyclin E1 1
27171036 10.1021/acs.jmedchem.6b00150 CDK7/Cyclin H/MNAT1 1
29370702 10.1021/acs.jmedchem.7b01765 CDK9/cyclin T1 1
29370702 10.1021/acs.jmedchem.7b01765 Cyclin-dependent kinase 4/cyclin D1 1
27171036 10.1021/acs.jmedchem.6b00150 Cyclin-dependent kinase 1/cyclin B1 1
27171036 10.1021/acs.jmedchem.6b00150 CDK2/Cyclin A2 1
27171036 10.1021/acs.jmedchem.6b00150 CDK9/cyclin T1 1
27171036 10.1021/acs.jmedchem.6b00150 Cyclin-dependent kinase 2/cyclin E1 1
27171036 10.1021/acs.jmedchem.6b00150 Cyclin-dependent kinase 4/cyclin D1 1
27171036 10.1021/acs.jmedchem.6b00150 Unchecked 1

Data from ChEMBL 36 via Core Engine