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Compound Detail

CHEMBL3237702

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CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237702
Phase Preclinical
Structure Type MOL
InChI Key RKILQDBEPHSTGP-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.28
ALogP
8
HBA
2
HBD
83.8
PSA (Ų)
0.49
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 C25H30N8
MW 442.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.08

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 9.0 9.0 1.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.92 8.92 1.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.7 8.7 2.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.36 8.36 4.4 1
COLO 205
CHEMBL614561
 IC50 7.26 7.26 55.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.99 5.99 1020.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1.0 nM 9.0 Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min... 24641103
Cyclin-dependent kinase 4 IC50 = 1.2 nM 8.92 In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.0 nM 8.7 Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u... 24641103
Cyclin-dependent kinase 6 IC50 = 4.4 nM 8.36 In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur... -
COLO 205 IC50 = 55.0 nM 7.26 Antiproliferative activity against Rb-positive human COLO205 cells assessed as i... 24641103
NON-PROTEIN TARGET IC50 = 1020.0 nM 5.99 Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a... 24641103
Cyclin-dependent kinase 1/cyclin B1 IC50 = 5200.0 nM 5.28 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 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
24641103 10.1021/jm500118j Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine