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Compound Detail

CHEMBL2402946

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NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402946
Phase Preclinical
Structure Type MOL
InChI Key UVKLAINVJNUJNX-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
5.00
ALogP
9
HBA
4
HBD
126.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N8O
MW 498.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.77

Activity Summary

IC50 11 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.15 8.15 7.1 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.96 7.96 10.9 1
HOS
CHEMBL614736
 IC50 7.85 7.85 14.0 1
K562
CHEMBL385
 IC50 7.8 7.8 16.0 1
HeLa
CHEMBL399
 IC50 7.8 7.8 16.0 1
MCF7
CHEMBL387
 IC50 7.75 7.75 18.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.73 7.73 18.7 1
G-361
CHEMBL614036
 IC50 7.62 7.62 24.0 1
HCT-116
CHEMBL394
 IC50 7.46 7.46 35.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.33 7.33 46.8 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.51 6.51 306.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 7.1 nM 8.15 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
CDK9/cyclin T1 IC50 = 10.9 nM 7.96 Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as subs... 23829517
HOS IC50 = 14.0 nM 7.85 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
HeLa IC50 = 16.0 nM 7.8 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
K562 IC50 = 16.0 nM 7.8 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517
MCF7 IC50 = 18.0 nM 7.75 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 18.7 nM 7.73 Inhibition of CDK5/p35 (unknown origin) using histone H1 as substrate 23829517
G-361 IC50 = 24.0 nM 7.62 Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... 23829517
HCT-116 IC50 = 35.0 nM 7.46 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517
Cyclin-dependent kinase 1 IC50 = 46.8 nM 7.33 Inhibition of human recombinant CDK1 23829517
CDK7/Cyclin H/MNAT1 IC50 = 306.0 nM 6.51 Inhibition of CDK7/Cyclin-H/MAT 1 (unknown origin) using (YSPTSPS)2KK peptide as... 23829517

Literature References

PubMed DOI Target Context # Activities
23829517 10.1021/jm4006884 G-361 23
23829517 10.1021/jm4006884 Cyclin-dependent kinase 1 3
23829517 10.1021/jm4006884 Cyclin-dependent kinase 2/cyclin E1 2
23829517 10.1021/jm4006884 Cyclin-dependent kinase 7 2
23829517 10.1021/jm4006884 Cyclin-dependent kinase 2 2
23829517 10.1021/jm4006884 Cyclin-dependent kinase 9 1
23829517 10.1021/jm4006884 CDK2/CDK4 1
23829517 10.1021/jm4006884 HeLa 1
23829517 10.1021/jm4006884 HCT-116 1
23829517 10.1021/jm4006884 HOS 1
23829517 10.1021/jm4006884 MCF7 1
23829517 10.1021/jm4006884 K562 1
23829517 10.1021/jm4006884 CDK9/cyclin T1 1
23829517 10.1021/jm4006884 CDK7/Cyclin H/MNAT1 1
23829517 10.1021/jm4006884 Cyclin-dependent kinase 5/CDK5 activator 1 1

Data from ChEMBL 36 via Core Engine