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Compound Detail

CHEMBL62253

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Cn1c2ccccc2c2c3c(c4c5ccc(F)cc5[nH]c4c21)C(=O)NC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62253
Phase Preclinical
Structure Type MOL
InChI Key IYXMIIKETGSAHU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

357.3
MW (Da)
3.99
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12FN3O2
MW 357.34
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.16

Activity Summary

IC50 8 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.38 7.15 42.0 2
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 6.85 6.845 140.0 2
NCI-H460
CHEMBL396
 IC50 6.28 6.28 530.0 2
HCT-116
CHEMBL394
 IC50 6.12 6.12 760.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 42.0 nM 7.38 Inhibitory activity against Cyclin-dependent kinase 4-cyclin D1 using Rb21 as su... 12747775
Cyclin-dependent kinase 4/cyclin D1 IC50 = 120.0 nM 6.92 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring pho... 14552792
Cyclin-dependent kinase 2/cyclin E IC50 = 140.0 nM 6.85 Inhibitory activity against Cyclin E-cyclin-dependent kinase 2 by measuring phos... 14552792
Cyclin-dependent kinase 2/cyclin E IC50 = 144.0 nM 6.84 Inhibitory activity against Cyclin-dependent kinase 2-cyclin E using Rb21 as sub... 12747775
NCI-H460 IC50 = 530.0 nM 6.28 In vitro antiproliferative activity against NCI-460 (human lung) cell line. 14552792
NCI-H460 IC50 = 530.0 nM 6.28 Inhibition of cell growth of NCI-H460 tumor cell lines 12747775
HCT-116 IC50 = 760.0 nM 6.12 In vitro antiproliferative activity against HCT116 ( human colon) cell line. 14552792
HCT-116 IC50 = 760.0 nM 6.12 Inhibition of cell growth of HCT116 tumor cell lines 12747775

Literature References

PubMed DOI Target Context # Activities
14552792 10.1016/s0960-894x(03)00792-3 Cyclin-dependent kinase 4 3
14552792 10.1016/s0960-894x(03)00792-3 HCT-116 2
14552792 10.1016/s0960-894x(03)00792-3 NCI-H460 2
12747775 10.1021/jm0256169 Cyclin-dependent kinase 4 2
14552792 10.1016/s0960-894x(03)00792-3 Cyclin-dependent kinase 4/cyclin D1 1
14552792 10.1016/s0960-894x(03)00792-3 Cyclin-dependent kinase 2/cyclin E 1
14552792 10.1016/s0960-894x(03)00792-3 cAMP-dependent protein kinase (PKA) 1
12747775 10.1021/jm0256169 Cyclin-dependent kinase 4/cyclin D1 1
12747775 10.1021/jm0256169 Cyclin-dependent kinase 2/cyclin E 1
12747775 10.1021/jm0256169 CaM kinase II 1
12747775 10.1021/jm0256169 cAMP-dependent protein kinase (PKA) 1
12747775 10.1021/jm0256169 HCT-116 1
12747775 10.1021/jm0256169 NCI-H460 1
12747775 10.1021/jm0256169 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine