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Compound Detail

CHEMBL5185001

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Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCOCC2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185001
Phase Preclinical
Structure Type MOL
InChI Key JWPYZYBMSBDDCD-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
16
PK Parameters
20
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.84
ALogP
8
HBA
3
HBD
105.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F2N8O
MW 440.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.01

Activity Summary

IC50 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 9.7 9.7 0.2 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.14 8.14 7.3 1
MCF7
CHEMBL387
 IC50 6.44 6.44 360.0 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 IC50 5.76 5.76 1750.1 1
BT-474
CHEMBL614529
 IC50 5.63 5.63 2350.0 1
MDA-MB-231
CHEMBL400
 IC50 5.54 5.54 2880.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 286.0 ng.hr.mL-1 Rattus norvegicus
AUC 301.0 ng.hr.mL-1 Rattus norvegicus
AUC 1068.0 ng.hr.mL-1 Rattus norvegicus
AUC 1072.0 ng.hr.mL-1 Rattus norvegicus
CL 0.0468 mL.min-1.kg-1 Homo sapiens
CL 0.0421 mL.min-1.kg-1 Homo sapiens
CL 47.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 184.13 nM Rattus norvegicus
F 8.03 % Rattus norvegicus
MRT 3.13 hr Rattus norvegicus
MRT 1.07 hr Rattus norvegicus
T1/2 4.818 hr Homo sapiens
T1/2 0.4933 hr Homo sapiens
T1/2 1.75 hr Rattus norvegicus
T1/2 1.05 hr Rattus norvegicus
Tmax 1.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK4 IC50 = 0.2 nM 9.7 Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu ki... 35576702
Serine/threonine-protein kinase PLK4 IC50 = 0.2 nM 9.7 Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay 36734825
High affinity nerve growth factor receptor IC50 = 7.3 nM 8.14 Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for ... 36734825
MCF7 IC50 = 360.0 nM 6.44 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 35576702
Serine/threonine-protein kinase PAK 4 IC50 = 1750.1 nM 5.76 Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF ... 35576702
BT-474 IC50 = 2350.0 nM 5.63 Antiproliferative activity against human BT-474 cells assessed as cell growth in... 35576702
MDA-MB-231 IC50 = 2880.0 nM 5.54 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 35576702

Literature References

PubMed DOI Target Context # Activities
35576702 10.1016/j.ejmech.2022.114424 MCF7 56
35576702 10.1016/j.ejmech.2022.114424 ADMET 23
35576702 10.1016/j.ejmech.2022.114424 Epidermal growth factor receptor 2
35576702 10.1016/j.ejmech.2022.114424 Serine/threonine-protein kinase PLK4 2
35576702 10.1016/j.ejmech.2022.114424 BT-474 2
35576702 10.1016/j.ejmech.2022.114424 MDA-MB-231 2
36734825 10.1021/acs.jmedchem.2c02124 Unchecked 1
35576702 10.1016/j.ejmech.2022.114424 Cytoplasmic tyrosine-protein kinase BMX 1
35576702 10.1016/j.ejmech.2022.114424 Ephrin type-A receptor 2 1
35576702 10.1016/j.ejmech.2022.114424 Aurora kinase A 1
35576702 10.1016/j.ejmech.2022.114424 High affinity nerve growth factor receptor 1
35576702 10.1016/j.ejmech.2022.114424 Cytochrome P450 3A4 1
35576702 10.1016/j.ejmech.2022.114424 Cytochrome P450 2D6 1
35576702 10.1016/j.ejmech.2022.114424 Cytochrome P450 2C19 1
35576702 10.1016/j.ejmech.2022.114424 Cytochrome P450 2C9 1
35576702 10.1016/j.ejmech.2022.114424 Cytochrome P450 1A2 1
35576702 10.1016/j.ejmech.2022.114424 Unchecked 1
35576702 10.1016/j.ejmech.2022.114424 Serine/threonine-protein kinase PAK 4 1
35576702 10.1016/j.ejmech.2022.114424 Insulin-like growth factor 1 receptor 1
35576702 10.1016/j.ejmech.2022.114424 Serine/threonine-protein kinase PAK 1 1

Data from ChEMBL 36 via Core Engine