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Compound Detail

CHEMBL3237444

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Clc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237444
Phase Preclinical
Structure Type MOL
InChI Key YKDDWNDRNJMVDF-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
4.30
ALogP
8
HBA
2
HBD
83.8
PSA (Ų)
0.45
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 C23H25ClN8
MW 448.96
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.7 8.7 2.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.4 8.4 4.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.37 8.37 4.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.3 8.3 5.0 1
MOLM-13
CHEMBL3706572
 IC50 8.05 8.05 9.0 1
COLO 205
CHEMBL614561
 IC50 7.2 7.2 63.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.68 5.68 2100.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.48 5.48 3300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.33 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 2.0 nM 8.7 In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 4.0 nM 8.4 Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min... 24641103
Cyclin-dependent kinase 6 IC50 = 4.3 nM 8.37 In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5.0 nM 8.3 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 = 63.0 nM 7.2 Antiproliferative activity against Rb-positive human COLO205 cells assessed as i... 24641103
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2000.0 nM 5.7 Binding affinity to human ERG 24641103
NON-PROTEIN TARGET IC50 = 2100.0 nM 5.68 Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a... 24641103
Cyclin-dependent kinase 1/cyclin B1 IC50 = 3300.0 nM 5.48 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 Cytochrome P450 3A4 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 Receptor-type tyrosine-protein kinase FLT3 1
24641103 10.1021/jm500118j COLO 205 1
24641103 10.1021/jm500118j MOLM-13 1
24641103 10.1021/jm500118j Rattus norvegicus 1
24641103 10.1021/jm500118j Voltage-gated inwardly rectifying potassium channel KCNH2 1
24641103 10.1021/jm500118j NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine