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Compound Detail

CHEMBL3663760

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COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663760
Phase Preclinical
Structure Type MOL
InChI Key UBVYPGDWOQOPMK-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.84
ALogP
3
HBA
2
HBD
49.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20FN3O
MW 325.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.45

Activity Summary

IC50 10 meas. best 8.22
EC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.22 7.8033 6.0 3
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.72 7.72 19.0 1
Caspase-3/Caspase-7
CHEMBL3430905
 EC50 7.54 7.54 29.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.8 5.945 160.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.0 6.0 990.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.85 5.85 1400.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.8 5.325 1600.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
CL 90.0 mL.min-1.kg-1 Mus musculus
T1/2 5.8 hr Rattus norvegicus
T1/2 2.1 hr Mus musculus
Vd 10.0 L.kg-1 Rattus norvegicus
Vd 14.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 6.0 nM 8.22 Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc... 34647738
Cyclin-dependent kinase 9 IC50 = 19.0 nM 7.72 LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... -
CDK9/cyclin T1 IC50 = 19.0 nM 7.72 LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LA... -
Caspase-3/Caspase-7 EC50 = 29.0 nM 7.54 Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... 34647738
Cyclin-dependent kinase 9 IC50 = 34.0 nM 7.47 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I... 34647738
Cyclin-dependent kinase 1 IC50 = 160.0 nM 6.8 Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... 34647738
Cyclin-dependent kinase 7 IC50 = 990.0 nM 6.0 Inhibition of CDK7 (unknown origin) using 5FAM-YSPTSPSYSPTSPSYSPTSPSKKKK-NH2 as ... 34647738
Glycogen synthase kinase-3 beta IC50 = 1400.0 nM 5.85 Inhibition of full length human GSK3beta in the presence of ATP at Km concentrat... 34647738
Cyclin-dependent kinase 2 IC50 = 1600.0 nM 5.8 Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate prein... 34647738
Cyclin-dependent kinase 1 IC50 = 8100.0 nM 5.09 Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... 34647738
Cyclin-dependent kinase 2 IC50 = 14000.0 nM 4.85 Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate prein... 34647738

Literature References

PubMed DOI Target Context # Activities
34647738 10.1021/acs.jmedchem.1c01249 ADMET 9
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 9 4
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 1 3
34647738 10.1021/acs.jmedchem.1c01249 No relevant target 3
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 2 2
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 7 2
34647738 10.1021/acs.jmedchem.1c01249 Caspase-3/Caspase-7 1
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 6 1
34647738 10.1021/acs.jmedchem.1c01249 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine