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Compound Detail

CHEMBL5283843

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CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283843
Phase Preclinical
Structure Type MOL
InChI Key LCXZICIILKXCSS-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
4.90
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28FN5O2
MW 485.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.48

Activity Summary

IC50 8 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.98 7.98 10.4 1
PANC-1
CHEMBL614139
 IC50 7.1 7.1 80.0 1
HCT-116
CHEMBL394
 IC50 7.05 7.05 90.0 1
A-431
CHEMBL614069
 IC50 7.0 7.0 100.0 1
NCI-H1975
CHEMBL614348
 IC50 6.37 6.37 430.0 1
A549
CHEMBL392
 IC50 6.18 6.18 660.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.06 6.06 876.2 1
L02
CHEMBL4296457
 IC50 5.84 5.84 1430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 10.4 nM 7.98 Inhibition of CDK9/cyclin T1 (unknown origin) using as PDKtide substrate incubat... 36332552
PANC-1 IC50 = 80.0 nM 7.1 Antiproliferative activity against human PANC-1 cells assessed as cell growth in... 36332552
HCT-116 IC50 = 90.0 nM 7.05 Antiproliferative activity against human HCT-116 cells assessed as cell growth i... 36332552
A-431 IC50 = 100.0 nM 7.0 Antiproliferative activity against human A-431 cells assessed as cell growth inh... 36332552
NCI-H1975 IC50 = 430.0 nM 6.37 Antiproliferative activity against human NCI-H1975 cells assessed as cell growth... 36332552
A549 IC50 = 660.0 nM 6.18 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 36332552
Cyclin-dependent kinase 2/cyclin A IC50 = 876.2 nM 6.06 Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of A... 36332552
L02 IC50 = 1430.0 nM 5.84 Antiproliferative activity against human L02 cells assessed as cell growth inhib... 36332552

Literature References

PubMed DOI Target Context # Activities
36332552 10.1016/j.ejmech.2022.114875 PANC-1 25
36332552 10.1016/j.ejmech.2022.114875 Unchecked 4
36332552 10.1016/j.ejmech.2022.114875 ADMET 3
36332552 10.1016/j.ejmech.2022.114875 A549 1
36332552 10.1016/j.ejmech.2022.114875 NCI-H1975 1
36332552 10.1016/j.ejmech.2022.114875 A-431 1
36332552 10.1016/j.ejmech.2022.114875 HCT-116 1
36332552 10.1016/j.ejmech.2022.114875 L02 1
36332552 10.1016/j.ejmech.2022.114875 CDK9/cyclin T1 1
36332552 10.1016/j.ejmech.2022.114875 Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine