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Compound Detail

CHEMBL191834

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C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCOC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191834
Phase Preclinical
Structure Type MOL
InChI Key XNKBKFNLOYVTSF-NSHDSACASA-N
9
Targets
11
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.99
ALogP
4
HBA
2
HBD
87.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O3
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.73

Activity Summary

IC50 11 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.7 7.7 20.0 2
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.43 7.43 37.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.24 7.24 57.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.61 6.61 243.0 1
Unchecked
CHEMBL612545
 IC50 6.39 6.39 406.0 1
A2780
CHEMBL614004
 IC50 6.14 6.12 716.0 2
HT-29
CHEMBL384
 IC50 6.12 6.12 751.0 1
HCT-116
CHEMBL394
 IC50 5.95 5.95 1129.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.7 mL.min-1.kg-1 Mus musculus
T1/2 0.04667 hr Mus musculus
T1/2 0.05167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 20.0 nM 7.7 Inhibition of cyclin dependent kinase 2-cyclin A 15828833
Cyclin-dependent kinase 2 IC50 = 20.0 nM 7.7 Inhibition of CDK2/Cyclin A 18037537
Cyclin-dependent kinase 2 IC50 = 20.0 nM 7.7 Inhibition of CDK2/Cyclin A 18037537
Cyclin-dependent kinase 2/cyclin E IC50 = 37.0 nM 7.43 Inhibition of cyclin dependent kinase 2-cyclin E (n=4) 15828833
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 57.0 nM 7.24 Inhibition of cyclin-dependent kinase 5 p25 alpha (n=4) 15828833
Cyclin-dependent kinase 1/cyclin B IC50 = 243.0 nM 6.61 Inhibition of cyclin dependent kinase 1-cyclin B (n=4) 15828833
Unchecked IC50 = 406.0 nM 6.39 Inhibition of glycogen synthase kinase-3 beta (n=6) 15828833
A2780 IC50 = 716.0 nM 6.14 Inhibitory concentration towards Human ovarian carcinoma cell line A2780 15828833
HT-29 IC50 = 751.0 nM 6.12 Inhibitory concentration towards human colon cancer HT-29 cell line 15828833
A2780 IC50 = 790.0 nM 6.1 Inhibitory concentration towards human ovarian carcinoma cell line A2780 15828833
HCT-116 IC50 = 1129.0 nM 5.95 Inhibitory concentration towards HCT 116 human colon cancer cell line 15828833

Literature References

PubMed DOI Target Context # Activities
15828833 10.1021/jm0408870 ADMET 9
15828833 10.1021/jm0408870 HT-29 3
15828833 10.1021/jm0408870 A2780 2
18037537 10.1016/j.ejmech.2007.10.016 Cyclin-dependent kinase 2 2
15828833 10.1021/jm0408870 Cyclin-dependent kinase 2/cyclin A 1
15828833 10.1021/jm0408870 HCT-116 1
15828833 10.1021/jm0408870 Homo sapiens 1
15828833 10.1021/jm0408870 Cyclin-dependent kinase 2/cyclin E 1
15828833 10.1021/jm0408870 Cyclin-dependent kinase 1/cyclin B 1
15828833 10.1021/jm0408870 Cyclin-dependent kinase 5/CDK5 activator 1 1
15828833 10.1021/jm0408870 Cyclin-dependent kinase 4/cyclin D1 1
15828833 10.1021/jm0408870 Unchecked 1

Data from ChEMBL 36 via Core Engine