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Compound Detail

CHEMBL4059948

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c1ccc(N2CCN(CCCN3CCN(c4ccccn4)CC3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059948
Phase Preclinical
Structure Type MOL
InChI Key RMDLUAQAQGBIOG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
20
PK Parameters
11
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
1.81
ALogP
6
HBA
0
HBD
38.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N6
MW 366.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

EC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 EC50 4.81 4.81 15600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2500.0 ng.hr.mL-1 Rattus norvegicus
AUC 900.0 ng.hr.mL-1 Rattus norvegicus
AUClast 10.7 ug.hr/g Rattus norvegicus
AUClast 4.2 ug.hr/g Rattus norvegicus
CL 68.33 mL.min-1.kg-1 Rattus norvegicus
CL 65.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.3 g/hr/kg Rattus norvegicus
CL 0.8 g/hr/kg Rattus norvegicus
Cmax 1418.79 nM Rattus norvegicus
Cmax 896.56 nM Rattus norvegicus
Cmax 572.3 ng/g Rattus norvegicus
Cmax 461.0 ng/g Rattus norvegicus
F 35.4 % Rattus norvegicus
T1/2 5.2 hr Rattus norvegicus
T1/2 5.4 hr Rattus norvegicus
T1/2 155.3 hr Rattus norvegicus
T1/2 128.8 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP EC50 = 15600.0 nM 4.81 Cytotoxicity against human LNCAP cells after 24 hrs by MTT assay 28363155

Literature References

PubMed DOI Target Context # Activities
28363155 10.1016/j.ejmech.2017.03.036 Serum 12
28363155 10.1016/j.ejmech.2017.03.036 ADMET 7
28363155 10.1016/j.ejmech.2017.03.036 Hypothalamus 6
28363155 10.1016/j.ejmech.2017.03.036 Rattus norvegicus 5
28363155 10.1016/j.ejmech.2017.03.036 Mus musculus 4
28363155 10.1016/j.ejmech.2017.03.036 LNCaP 1
28363155 10.1016/j.ejmech.2017.03.036 Androgen receptor 1
28363155 10.1016/j.ejmech.2017.03.036 PC-3 1
28363155 10.1016/j.ejmech.2017.03.036 DU-145 1
28363155 10.1016/j.ejmech.2017.03.036 Alpha-1A adrenergic receptor 1
28363155 10.1016/j.ejmech.2017.03.036 Unchecked 1

Data from ChEMBL 36 via Core Engine