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Compound Detail

CHEMBL4776781

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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)(C)C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776781
Phase Preclinical
Structure Type MOL
InChI Key QCXLRAYMDUWMRT-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
16
PK Parameters
15
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
4.24
ALogP
8
HBA
2
HBD
87.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N7O
MW 457.58
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 9 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.57 8.445 2.7 2
U-87 MG
CHEMBL614247
 IC50 7.31 7.31 49.3 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.22 7.22 60.3 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.69 6.69 204.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.66 6.66 221.1 1
COLO 205
CHEMBL614561
 IC50 6.59 6.59 255.6 1
MDA-MB-468
CHEMBL614335
 IC50 6.01 6.01 983.6 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.68 5.68 2084.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 440.0 ng.hr.mL-1 Mus musculus
AUC 775.0 ng.hr.mL-1 Mus musculus
AUC 1334.0 ng.hr.mL-1 Rattus norvegicus
AUC 1775.0 ng.hr.mL-1 Rattus norvegicus
CL 6.0 mL.min-1.g-1 Homo sapiens
CL 6.0 mL.min-1.g-1 Rattus norvegicus
CL 250.0 mL.min-1.kg-1 Mus musculus
CL 80.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1245.68 nM Mus musculus
Cmax 371.52 nM Rattus norvegicus
F 53.1 % Mus musculus
F 66.9 % Rattus norvegicus
T1/2 4.64 hr Mus musculus
T1/2 3.68 hr Mus musculus
T1/2 5.57 hr Rattus norvegicus
T1/2 4.44 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 2.7 nM 8.57 Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 ... 32200202
CDK4/Cyclin D3 IC50 = 4.8 nM 8.32 Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/G... 32200202
U-87 MG IC50 = 49.3 nM 7.31 Antiproliferative activity against human U-87 MG cells assessed as cell growth i... 32200202
CDK2/Cyclin A2 IC50 = 60.3 nM 7.22 Inhibition of CDK2/cyclin A2 (unknown origin) 32200202
Cyclin-dependent kinase 7/ cyclin H IC50 = 204.0 nM 6.69 Inhibition of CDK7/cyclin H (unknown origin) 32200202
CDK9/cyclin T1 IC50 = 221.1 nM 6.66 Inhibition of CDK9/cyclin T1 (unknown origin) 32200202
COLO 205 IC50 = 255.6 nM 6.59 Antiproliferative activity against human COLO 205 cells assessed as cell growth ... 32200202
MDA-MB-468 IC50 = 983.6 nM 6.01 Antiproliferative activity against human MDA-MB-468 cells assessed as cell growt... 32200202
Cyclin-dependent kinase 1/cyclin B1 IC50 = 2084.0 nM 5.68 Inhibition of CDK1/cyclin B (unknown origin) 32200202

Literature References

PubMed DOI Target Context # Activities
32200202 10.1016/j.ejmech.2020.112239 ADMET 19
32200202 10.1016/j.ejmech.2020.112239 U-87 MG 3
32200202 10.1016/j.ejmech.2020.112239 COLO 205 2
32200202 10.1016/j.ejmech.2020.112239 Unchecked 2
32200202 10.1016/j.ejmech.2020.112239 CDK4/Cyclin D3 2
32200202 10.1016/j.ejmech.2020.112239 Cytochrome P450 1A2 2
32200202 10.1016/j.ejmech.2020.112239 Cytochrome P450 2C9 2
32200202 10.1016/j.ejmech.2020.112239 Cytochrome P450 2C19 2
32200202 10.1016/j.ejmech.2020.112239 Cytochrome P450 2D6 2
32200202 10.1016/j.ejmech.2020.112239 Cytochrome P450 3A4 2
32200202 10.1016/j.ejmech.2020.112239 CDK9/cyclin T1 1
32200202 10.1016/j.ejmech.2020.112239 MDA-MB-468 1
32200202 10.1016/j.ejmech.2020.112239 Cyclin-dependent kinase 1/cyclin B1 1
32200202 10.1016/j.ejmech.2020.112239 CDK2/Cyclin A2 1
32200202 10.1016/j.ejmech.2020.112239 Cyclin-dependent kinase 7/ cyclin H 1

Data from ChEMBL 36 via Core Engine