Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3237719

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237719
Phase Preclinical
Structure Type MOL
InChI Key BBUVDDPUURMFOX-SAABIXHNSA-N
9
Targets
22
Activities
2
Assay Types
10
PK Parameters
19
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.75
ALogP
8
HBA
2
HBD
109.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N7O2
MW 471.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.96

Activity Summary

IC50 16 meas. best 9.0
Kd 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.0 8.788 1.0 5
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 9.0 8.6 1.0 6
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.62 8.13 2.4 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
MOLM-13
CHEMBL3706572
 IC50 7.72 7.6367 19.0 3
U-937
CHEMBL612794
 IC50 7.28 7.28 52.0 1
COLO 205
CHEMBL614561
 IC50 7.26 7.26 55.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.65 5.65 2220.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.42 5.42 3830.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13203.96 ng.hr.mL-1 Mus musculus
CL 6.5 mL.min-1.kg-1 Rattus norvegicus
CL 23.5 mL.min-1.kg-1 Canis lupus familiaris
CL 23.67 mL.min-1.kg-1 Macaca fascicularis
F 75.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 44.0 % Macaca fascicularis
T1/2 5.5 hr Rattus norvegicus
T1/2 4.1 hr Canis lupus familiaris
T1/2 6.6 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.0 nM 9.0 Inhibition of FLT3 (unknown origin) 35485642
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.0 nM 9.0 Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u... 24641103
Receptor-type tyrosine-protein kinase FLT3 Kd = 1.0 nM 9.0 Binding affinity to FLT3 D835H mutant (unknown origin) 24641103
Receptor-type tyrosine-protein kinase FLT3 Kd = 1.0 nM 9.0 Binding affinity to FLT3 D835Y mutant (unknown origin) 24641103
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.5 nM 8.82 Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was det... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.5 nM 8.82 Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was det... -
Cyclin-dependent kinase 4 IC50 = 2.4 nM 8.62 Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitor... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 3.0 nM 8.52 Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min... 24641103
Unchecked IC50 = 3.0 nM 8.52 Inhibition of CDK4/cyclin D (unknown origin) 35485642
Receptor-type tyrosine-protein kinase FLT3 Kd = 4.0 nM 8.4 Binding affinity to FLT3 N841I mutant (unknown origin) 24641103
Receptor-type tyrosine-protein kinase FLT3 Kd = 4.0 nM 8.4 Binding affinity to FLT3 K663Q mutant (unknown origin) 24641103
Receptor-type tyrosine-protein kinase FLT3 Kd = 4.0 nM 8.4 Binding affinity to FLT3 ITD mutant (unknown origin) 24641103
Receptor-type tyrosine-protein kinase FLT3 Kd = 4.0 nM 8.4 Binding affinity to wild type FLT3 (unknown origin) 24641103
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5.0 nM 8.3 Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as inhibition of ST... 24641103
MOLM-13 IC50 = 19.0 nM 7.72 Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ... 24641103
MOLM-13 IC50 = 23.0 nM 7.64 Antiproliferative activity against sorafenib-resistant human MOLM13 cells assess... 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
MOLM-13 IC50 = 28.0 nM 7.55 Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ... 24641103
U-937 IC50 = 52.0 nM 7.28 Antiproliferative activity against human U937 cells assessed as incorporation of... 24641103
COLO 205 IC50 = 55.0 nM 7.26 Antiproliferative activity against Rb-positive human COLO205 cells assessed as i... 24641103

Literature References

PubMed DOI Target Context # Activities
24641103 10.1021/jm500118j Receptor-type tyrosine-protein kinase FLT3 8
24641103 10.1021/jm500118j MOLM-13 8
24641103 10.1021/jm500118j Rattus norvegicus 4
24641103 10.1021/jm500118j Canis familiaris 4
24641103 10.1021/jm500118j Cynomolgus monkey 4
24641103 10.1021/jm500118j Mus musculus 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24641103 10.1021/jm500118j U-937 2
24641103 10.1021/jm500118j Tumor 2
35485642 10.1021/acs.jmedchem.1c02064 Receptor-type tyrosine-protein kinase FLT3 1
24641103 10.1021/jm500118j Cyclin-dependent kinase 4/cyclin D1 1
35485642 10.1021/acs.jmedchem.1c02064 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
24641103 10.1021/jm500118j Cyclin-dependent kinase 4 1
24641103 10.1021/jm500118j NON-PROTEIN TARGET 1
24641103 10.1021/jm500118j COLO 205 1
24641103 10.1021/jm500118j Cyclin-dependent kinase 1/cyclin B1 1

Data from ChEMBL 36 via Core Engine