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Compound Detail

CHEMBL4860767

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C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860767
Phase Preclinical
Structure Type MOL
InChI Key ZQLILUVVXPRXLE-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
3.39
ALogP
9
HBA
1
HBD
113.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N7O3
MW 501.59
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.98

Activity Summary

IC50 9 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 7.82 7.82 15.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.64 7.64 23.0 1
MCF7
CHEMBL387
 IC50 6.21 6.21 620.0 1
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 6.05 6.05 890.0 1
MDA-MB-231
CHEMBL400
 IC50 5.28 5.28 5260.0 1
MDA-MB-453
CHEMBL614334
 IC50 5.16 5.16 6960.0 1
NCI-H1299
CHEMBL612255
 IC50 5.07 5.07 8500.0 1
HepG2
CHEMBL395
 IC50 5.02 5.02 9550.0 1
A549
CHEMBL392
 IC50 5.01 5.01 9750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 6 IC50 = 15.0 nM 7.82 Covalent inhibition of CDK6 (unknown origin) using histone H1 as substrate incub... 37011445
Cyclin-dependent kinase 4 IC50 = 23.0 nM 7.64 Covalent inhibition of CDK4 (unknown origin) using histone H1 as substrate incub... 37011445
MCF7 IC50 = 620.0 nM 6.21 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37011445
Cyclin-dependent kinase 12 IC50 = 890.0 nM 6.05 Covalent inhibition of CDK12 (unknown origin) using histone H1 as substrate incu... 37011445
MDA-MB-231 IC50 = 5260.0 nM 5.28 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 37011445
MDA-MB-453 IC50 = 6960.0 nM 5.16 Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... 33857728
NCI-H1299 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human NCI-H1299 cells assessed as reduction i... 33857728
HepG2 IC50 = 9550.0 nM 5.02 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 37011445
A549 IC50 = 9750.0 nM 5.01 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 37011445

Literature References

PubMed DOI Target Context # Activities
37011445 10.1016/j.bmc.2023.117263 MDA-MB-231 9
33857728 10.1016/j.ejmech.2021.113432 NCI-H1299 1
33857728 10.1016/j.ejmech.2021.113432 MDA-MB-231 1
33857728 10.1016/j.ejmech.2021.113432 MDA-MB-453 1
33857728 10.1016/j.ejmech.2021.113432 MCF7 1
37011445 10.1016/j.bmc.2023.117263 A549 1
37011445 10.1016/j.bmc.2023.117263 MCF7 1
37011445 10.1016/j.bmc.2023.117263 HepG2 1
37011445 10.1016/j.bmc.2023.117263 Cyclin-dependent kinase 4 1
37011445 10.1016/j.bmc.2023.117263 Cyclin-dependent kinase 6 1
37011445 10.1016/j.bmc.2023.117263 Cyclin-dependent kinase 9 1
37011445 10.1016/j.bmc.2023.117263 Cyclin-dependent kinase 12 1

Data from ChEMBL 36 via Core Engine