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Compound Detail

CHEMBL3237442

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c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237442
Phase Preclinical
Structure Type MOL
InChI Key MCPPMOSBWNMSOA-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.64
ALogP
8
HBA
2
HBD
83.8
PSA (Ų)
0.53
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 C23H26N8
MW 414.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

IC50 9 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
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.49 8.49 3.2 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.36 8.36 4.4 1
MOLM-13
CHEMBL3706572
 IC50 8.3 8.3 5.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.85 7.85 14.0 1
COLO 205
CHEMBL614561
 IC50 7.6 7.6 25.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.26 6.26 550.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.75 5.75 1760.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.33 mL.min-1.kg-1 Rattus norvegicus
F 9.4 % 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
Cyclin-dependent kinase 4 IC50 = 3.2 nM 8.49 In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... -
Cyclin-dependent kinase 6 IC50 = 4.4 nM 8.36 In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... -
MOLM-13 IC50 = 5.0 nM 8.3 Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ... 24641103
Receptor-type tyrosine-protein kinase FLT3 IC50 = 14.0 nM 7.85 Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u... 24641103
COLO 205 IC50 = 25.0 nM 7.6 Antiproliferative activity against Rb-positive human COLO205 cells assessed as i... 24641103
Cytochrome P450 3A4 IC50 = 550.0 nM 6.26 Inhibition of CYP3A4 (unknown origin) 24641103
NON-PROTEIN TARGET IC50 = 1760.0 nM 5.75 Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a... 24641103
Cyclin-dependent kinase 1/cyclin B1 IC50 = 3000.0 nM 5.52 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 Rattus norvegicus 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 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine