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Compound Detail

CHEMBL3237710

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CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237710
Phase Preclinical
Structure Type MOL
InChI Key AXXUSLKWELMYSS-KESTWPANSA-N
7
Targets
8
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
4.79
ALogP
9
HBA
1
HBD
87.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N9
MW 485.64
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.45

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.7 8.7 2.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.4 7.84 4.0 2
MOLM-13
CHEMBL3706572
 IC50 8.05 8.05 9.0 1
COLO 205
CHEMBL614561
 IC50 7.96 7.96 11.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.64 7.64 23.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.67 5.67 2150.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.66 5.66 2200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 762.45 ng.hr.mL-1 Rattus norvegicus
CL 10.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 130.0 nM Rattus norvegicus
F 28.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 2.0 nM 8.7 Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min... 24641103
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4.0 nM 8.4 Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u... 24641103
MOLM-13 IC50 = 9.0 nM 8.05 Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ... 24641103
COLO 205 IC50 = 11.0 nM 7.96 Antiproliferative activity against Rb-positive human COLO205 cells assessed as i... 24641103
Cyclin-dependent kinase 4 IC50 = 23.0 nM 7.64 Inhibition of CDK4 in human MOLM13 cells assessed as inhibition of Rb phosphoryl... 24641103
Receptor-type tyrosine-protein kinase FLT3 IC50 = 52.0 nM 7.28 Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as inhibition of ST... 24641103
NON-PROTEIN TARGET IC50 = 2150.0 nM 5.67 Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a... 24641103
Cyclin-dependent kinase 1/cyclin B1 IC50 = 2200.0 nM 5.66 Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after... 24641103

Literature References

PubMed DOI Target Context # Activities
24641103 10.1021/jm500118j Rattus norvegicus 4
24641103 10.1021/jm500118j Receptor-type tyrosine-protein kinase FLT3 2
24641103 10.1021/jm500118j Tumor 2
24641103 10.1021/jm500118j Mus musculus 2
24641103 10.1021/jm500118j Cyclin-dependent kinase 4/cyclin D1 1
24641103 10.1021/jm500118j Cyclin-dependent kinase 1/cyclin B1 1
24641103 10.1021/jm500118j COLO 205 1
24641103 10.1021/jm500118j MOLM-13 1
24641103 10.1021/jm500118j NON-PROTEIN TARGET 1
24641103 10.1021/jm500118j Unchecked 1
24641103 10.1021/jm500118j Cyclin-dependent kinase 4 1

Data from ChEMBL 36 via Core Engine