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Compound Detail

CHEMBL5287796

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COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287796
Phase Preclinical
Structure Type MOL
InChI Key FXIMIJCGTDGDFQ-UHFFFAOYSA-N
21
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.34
ALogP
8
HBA
2
HBD
81.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O4
MW 450.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.07

Activity Summary

IC50 23 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.52 7.52 30.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.52 7.52 30.0 1
MV4-11
CHEMBL613835
 IC50 7.1 7.1 80.0 1
HL-60
CHEMBL383
 IC50 6.92 6.92 120.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.51 6.51 311.0 1
HCT-116
CHEMBL394
 IC50 6.16 6.16 690.0 1
HT-29
CHEMBL384
 IC50 6.06 6.06 880.0 1
SW480
CHEMBL612544
 IC50 6.0 6.0 990.0 1
MOLM-13
CHEMBL3706572
 IC50 5.96 5.96 1110.0 1
A549
CHEMBL392
 IC50 5.94 5.94 1150.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.93 5.93 1180.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.93 5.93 1180.0 1
Unchecked
CHEMBL612545
 IC50 5.93 5.84 1180.0 2
MCF7
CHEMBL387
 IC50 5.82 5.82 1500.0 1
HepG2
CHEMBL395
 IC50 5.75 5.75 1770.0 1
BT-549
CHEMBL614072
 IC50 5.73 5.73 1850.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 5.65 5.65 2217.0 1
THP-1
CHEMBL614245
 IC50 5.37 5.37 4260.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.34 5.34 4524.0 1
L02
CHEMBL4296457
 IC50 4.75 4.75 17700.0 1
HEK293
CHEMBL614818
 IC50 4.59 4.59 25500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 30.0 nM 7.52 Inhibition of CDK9/cyclin T1 (unknown origin) 38564299
CDK9/cyclin T1 IC50 = 30.0 nM 7.52 Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo assay 37572539
Cyclin-dependent kinase 9 IC50 = 30.0 nM 7.52 Inhibition of CDK9 (unknown origin) 35814933
MV4-11 IC50 = 80.0 nM 7.1 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 37572539
HL-60 IC50 = 120.0 nM 6.92 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 37572539
Cyclin-dependent kinase 4/cyclin D1 IC50 = 311.0 nM 6.51 Inhibition of CDK4/CyclinD1 (unknown origin) by ADP-Glo assay 37572539
HCT-116 IC50 = 690.0 nM 6.16 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 37572539
HT-29 IC50 = 880.0 nM 6.06 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 37572539
SW480 IC50 = 990.0 nM 6.0 Antiproliferative activity against human SW480 cells assessed as reduction in ce... 37572539
MOLM-13 IC50 = 1110.0 nM 5.96 Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... 37572539
A549 IC50 = 1150.0 nM 5.94 Antiproliferative activity against human A549 cells assessed as reduction in cel... 37572539
Cyclin-dependent kinase 2 IC50 = 1180.0 nM 5.93 Inhibition of CDK2 (unknown origin) 35814933
CDK2/Cyclin A2 IC50 = 1180.0 nM 5.93 Inhibition of CDK2/CyclinA2 (unknown origin) by ADP-Glo assay 37572539
Unchecked IC50 = 1180.0 nM 5.93 Inhibition of CDK2/CYCA (unknown origin) 38564299
MCF7 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 37572539
Unchecked IC50 = 1779.0 nM 5.75 Inhibition of CDK1/CyclinA2 (unknown origin) by ADP-Glo assay 37572539
HepG2 IC50 = 1770.0 nM 5.75 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 37572539
BT-549 IC50 = 1850.0 nM 5.73 Antiproliferative activity against human BT-549 cells assessed as reduction in c... 37572539
CDK6/cyclin D1 IC50 = 2217.0 nM 5.65 Inhibition of CDK6/CyclinD1 (unknown origin) by ADP-Glo assay 37572539
THP-1 IC50 = 4260.0 nM 5.37 Antiproliferative activity against human THP-1 cells assessed as reduction in ce... 37572539

Literature References

PubMed DOI Target Context # Activities
37572539 10.1016/j.ejmech.2023.115711 Unchecked 5
37572539 10.1016/j.ejmech.2023.115711 ADMET 5
37572539 10.1016/j.ejmech.2023.115711 MV4-11 3
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 CDK7/Cyclin H/MNAT1 1
37572539 10.1016/j.ejmech.2023.115711 L02 1
37572539 10.1016/j.ejmech.2023.115711 HCT-116 1
37572539 10.1016/j.ejmech.2023.115711 HepG2 1
37572539 10.1016/j.ejmech.2023.115711 BT-549 1
37572539 10.1016/j.ejmech.2023.115711 MCF7 1
37572539 10.1016/j.ejmech.2023.115711 MOLM-13 1
37572539 10.1016/j.ejmech.2023.115711 THP-1 1
37572539 10.1016/j.ejmech.2023.115711 HL-60 1
37572539 10.1016/j.ejmech.2023.115711 No relevant target 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 9 1
37572539 10.1016/j.ejmech.2023.115711 CDK6/cyclin D1 1
37572539 10.1016/j.ejmech.2023.115711 Cyclin-dependent kinase 4/cyclin D1 1
38564299 10.1021/acs.jmedchem.4c00312 Unchecked 1
38564299 10.1021/acs.jmedchem.4c00312 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine