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Compound Detail

CHEMBL5632010

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COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632010
Phase Preclinical
Structure Type MOL
InChI Key DQKKUVSYKRLEBM-UHFFFAOYSA-N
21
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
3.64
ALogP
7
HBA
1
HBD
69.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N3O4
MW 461.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.38

Activity Summary

IC50 21 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.17 8.17 6.7 1
HCT-116
CHEMBL394
 IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.28 7.28 53.0 1
MV4-11
CHEMBL613835
 IC50 7.22 7.22 60.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.18 7.18 66.7 1
MCF7
CHEMBL387
 IC50 6.85 6.85 140.0 1
MOLM-13
CHEMBL3706572
 IC50 6.8 6.8 160.0 1
HL-60
CHEMBL383
 IC50 6.75 6.75 180.0 1
BT-549
CHEMBL614072
 IC50 6.68 6.68 210.0 1
HepG2
CHEMBL395
 IC50 6.39 6.39 410.0 1
THP-1
CHEMBL614245
 IC50 6.35 6.35 450.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.27 6.27 533.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.27 6.27 536.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 6.23 6.23 589.0 1
A549
CHEMBL392
 IC50 6.16 6.16 700.0 1
HT-29
CHEMBL384
 IC50 5.97 5.97 1060.0 1
CWR22R
CHEMBL612657
 IC50 5.9 5.9 1250.0 1
SW480
CHEMBL612544
 IC50 5.46 5.46 3450.0 1
Unchecked
CHEMBL612545
 IC50 5.38 5.38 4180.0 1
L02
CHEMBL4296457
 IC50 4.97 4.97 10600.0 1
HEK293
CHEMBL614818
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 6.7 nM 8.17 Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo assay 37572539
HCT-116 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 37572539
Cyclin-dependent kinase 4/cyclin D1 IC50 = 53.0 nM 7.28 Inhibition of CDK4/CyclinD1 (unknown origin) by ADP-Glo assay 37572539
MV4-11 IC50 = 60.0 nM 7.22 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 37572539
Cyclin-dependent kinase 9 IC50 = 66.7 nM 7.18 Inhibition of CDK9 (unknown origin) in presence of ATP by ADP-Glo kinase assay 37672930
MCF7 IC50 = 140.0 nM 6.85 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 37572539
MOLM-13 IC50 = 160.0 nM 6.8 Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... 37572539
HL-60 IC50 = 180.0 nM 6.75 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 37572539
BT-549 IC50 = 210.0 nM 6.68 Antiproliferative activity against human BT-549 cells assessed as reduction in c... 37572539
HepG2 IC50 = 410.0 nM 6.39 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 37572539
THP-1 IC50 = 450.0 nM 6.35 Antiproliferative activity against human THP-1 cells assessed as reduction in ce... 37572539
CDK2/Cyclin A2 IC50 = 533.0 nM 6.27 Inhibition of CDK2/CyclinA2 (unknown origin) by ADP-Glo assay 37572539
CDK7/Cyclin H/MNAT1 IC50 = 536.0 nM 6.27 Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) by ADP-Glo assay 37572539
CDK6/cyclin D1 IC50 = 589.0 nM 6.23 Inhibition of CDK6/CyclinD1 (unknown origin) by ADP-Glo assay 37572539
A549 IC50 = 700.0 nM 6.16 Antiproliferative activity against human A549 cells assessed as reduction in cel... 37572539
HT-29 IC50 = 1060.0 nM 5.97 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 37572539
CWR22R IC50 = 1250.0 nM 5.9 Antiproliferative activity against human 22Rv1 cells assessed as reduction in ce... 37672930
SW480 IC50 = 3450.0 nM 5.46 Antiproliferative activity against human SW480 cells assessed as reduction in ce... 37572539
Unchecked IC50 = 4180.0 nM 5.38 Inhibition of CDK1/CyclinA2 (unknown origin) by ADP-Glo assay 37572539
HEK293 IC50 = 10700.0 nM 4.97 Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... 37572539

Literature References

PubMed DOI Target Context # Activities
37572539 10.1016/j.ejmech.2023.115711 MV4-11 36
37572539 10.1016/j.ejmech.2023.115711 Unchecked 6
37572539 10.1016/j.ejmech.2023.115711 ADMET 5
37572539 10.1016/j.ejmech.2023.115711 Cyclin-dependent kinase 9 5
37672930 10.1016/j.ejmech.2023.115774 No relevant target 2
37572539 10.1016/j.ejmech.2023.115711 CDK9/cyclin T1 2
37572539 10.1016/j.ejmech.2023.115711 CDK2/Cyclin A2 2
37572539 10.1016/j.ejmech.2023.115711 Cyclin-dependent kinase 4/cyclin D1 2
37672930 10.1016/j.ejmech.2023.115774 Cyclin-dependent kinase 9 2
37572539 10.1016/j.ejmech.2023.115711 CDK7/Cyclin H/MNAT1 1
37572539 10.1016/j.ejmech.2023.115711 Rho-associated protein kinase 2 1
37572539 10.1016/j.ejmech.2023.115711 Cyclin-dependent kinase 7 1
37572539 10.1016/j.ejmech.2023.115711 Serine/threonine-protein kinase SIK3 1
37572539 10.1016/j.ejmech.2023.115711 Calcium-dependent protein kinase 1 1
37572539 10.1016/j.ejmech.2023.115711 MAP kinase-interacting serine/threonine-protein kinase 2 1
37572539 10.1016/j.ejmech.2023.115711 Myosin-IIIb 1
37572539 10.1016/j.ejmech.2023.115711 Dual specificity mitogen-activated protein kinase kinase 5 1
37572539 10.1016/j.ejmech.2023.115711 Cyclin-dependent kinase 12 1
37572539 10.1016/j.ejmech.2023.115711 CDK6/cyclin D1 1
37672930 10.1016/j.ejmech.2023.115774 Protein cereblon/CDK9 1

Data from ChEMBL 36 via Core Engine