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Compound Detail

CHEMBL14762

SELICICLIB
🧪 Phase II
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🧪 Phase II
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14762
Name SELICICLIB
Phase Phase II
Structure Type MOL
InChI Key BTIHMVBBUGXLCJ-OAHLLOKOSA-N

Known Names

AL-39256 Cyc-202 NSC-701554 R-roscovitine Roscovitin Roscovitine Seliciclib
264
Targets
920
Activities
4
Assay Types
9
PK Parameters
20
Publications
7
Known Names
5
Indications
5
Mechanisms

Molecular Properties

354.5
MW (Da)
3.20
ALogP
7
HBA
3
HBD
87.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -ciclib

Extended Properties

Molecular Formula C19H26N6O
MW 354.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.75

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cyclin-dependent kinase 2 inhibitor INHIBITOR Cyclin-dependent kinase 2 ✓ ✓
Cyclin-dependent kinase 7 inhibitor INHIBITOR Cyclin-dependent kinase 7 ✓ ✓
Cyclin-dependent kinase 9 inhibitor INHIBITOR Cyclin-dependent kinase 9 ✓ ✓
Cyclin-dependent kinase 1 inhibitor INHIBITOR Cyclin-dependent kinase 1 ✓ ✓
Cyclin-dependent kinase 5 inhibitor INHIBITOR Cyclin-dependent kinase 5 ✓ ✓

Indications

Carcinoma, Non-Small-Cell Lung Cystic Fibrosis Pituitary ACTH Hypersecretion Breast Neoplasms Neoplasms

Activity Summary

IC50 847 meas. best 9.8
Kd 65 meas. best 6.8
EC50 6 meas. best 6.82
Ki 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.8 5.9047 0.2 36
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.44 9.44 0.4 15
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 9.34 6.4986 0.5 14
CDK2/Cyclin A2
CHEMBL3038469
 IC50 9.15 7.1317 0.7 6
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.75 6.82 18.0 22
Zika virus
CHEMBL4296612
 IC50 7.62 7.62 24.0 2
SH-SY5Y
CHEMBL614910
 IC50 7.39 5.278 41.0 5
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.37 6.4871 43.2 7
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.37 6.654 43.2 5
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 7.09 5.7877 81.7 13
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.09 6.3636 81.7 11
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.05 5.6109 90.0 43
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 7.0 6.485 100.0 6
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.0 6.2091 100.0 11
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.84 6.57 143.1 21
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 EC50 6.82 6.82 151.0 1
Cyclin-T1/Cyclin-dependent-like kinase 5
CHEMBL3885549
 IC50 6.8 6.8 160.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 6.8 6.664 160.0 10
Casein kinase I isoform epsilon
CHEMBL4937
 Kd 6.8 6.07 160.0 6
Cyclin-dependent kinase 5
CHEMBL5169144
 IC50 6.7 6.7 200.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.66 6.15 220.0 9
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 Ki 6.6 6.6 250.0 1
Casein kinase I isoform delta
CHEMBL2828
 Kd 6.58 6.58 260.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.44 6.44 360.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.35 6.13 450.0 5
Dual specificity protein kinase CLK2
CHEMBL4225
 Kd 6.33 6.245 470.0 4
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.22 6.22 595.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 6.21 6.21 620.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.15 6.15 710.0 1
CDK12/Cyclin K
CHEMBL4106169
 EC50 6.15 6.15 703.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.14 6.14 731.0 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 6.1 6.1 790.0 1
RL
CHEMBL2366175
 IC50 6.05 6.05 900.0 1
Synapsin-1
CHEMBL3817719
 IC50 6.0 6.0 1000.0 1
Cyclin-dependent kinase 16
CHEMBL4597
 Kd 6.0 6.0 990.0 2
Unchecked
CHEMBL612545
 Kd 6.0 5.455 1002.0 8
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 Kd 5.96 5.96 1100.0 2
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.93 5.2683 1170.0 6
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 5.92 5.645 1200.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.92 5.4538 1200.0 8
Dual specificity protein kinase CLK1
CHEMBL4224
 Kd 5.92 5.8 1200.0 4
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.92 5.92 1200.0 1
Casein kinase I isoform gamma-2
CHEMBL2543
 Kd 5.85 5.85 1400.0 2
Dual specificity protein kinase TTK
CHEMBL3983
 Kd 5.8 5.74 1600.0 4
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.77 5.77 1700.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 Kd 5.75 5.59 1800.0 4
HeLa
CHEMBL399
 IC50 5.74 5.2225 1810.0 4
Cyclin-dependent kinase 5
CHEMBL4036
 Kd 5.72 5.71 1900.0 4
DU-145
CHEMBL613508
 IC50 5.72 5.225 1900.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 4.9763 2000.0 19

Pharmacokinetic Data

Parameter Value Units Species
AUC 18928.16 ng.hr.mL-1 Mus musculus
CL 0.051 L/hr Mus musculus
CL 107.15 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 123.03 mL.min-1.g-1 Homo sapiens
Cmax 93700.0 nM Mus musculus
Fu 0.048 - Rattus norvegicus
Fu 0.092 - Rattus norvegicus
T1/2 1.4 hr Mus musculus
Vd 0.073 l Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.16 nM 9.8 Inhibition of bovine brain CDK5/p25 using histone H1 as substrate incubated for ... 35485642
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against protease resistant HIV-1 mutant in PBMC 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against protease resistant HIV-1 mutant in monocyte 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against protease resistant HIV-1 mutant in T cells 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against TIBO resistant HIV-1 mutant in PBMC 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against wild-type HIV-1 in T cells 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against wild-type HIV-1 in monocyte 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against wild-type HIV-1 in PBMC 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against AZT resistant HIV-1 mutant in T cells 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against AZT resistant HIV-1 mutant in monocyte 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against AZT resistant HIV-1 mutant in PBMC 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against 3TC resistant HIV-1 mutant in T cells 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against 3TC resistant HIV-1 mutant in monocyte 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against 3TC resistant HIV-1 mutant in PBMC 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against TIBO resistant HIV-1 mutant in T cells 33539089
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Antiviral activity against TIBO resistant HIV-1 mutant in monocyte 33539089
Cyclin-dependent kinase 7/ cyclin H IC50 = 0.46 nM 9.34 Inhibition of CDK7/Cyclin H (unknown origin) 35485642
Unchecked IC50 = 0.65 nM 9.19 Inhibition of starfish oocyte CDK1/Cyclin B using histone H1 as substrate incuba... 35485642
CDK2/Cyclin A2 IC50 = 0.7 nM 9.15 Inhibition of CDK2/cyclin A (unknown origin) expressed in baculovirus infected S... 35485642
Cyclin-dependent kinase 2/cyclin E1 IC50 = 18.0 nM 7.75 Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells ... 35749742

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5444388 Cyclin-dependent kinase 2 24
17064068 10.1021/jm0605740 HT-29 21
19128055 10.1021/jm801340z NON-PROTEIN TARGET 20
12432547 10.1002/ijc.10738 LoVo 18
15958589 10.1158/0008-5472.can-05-0233 NCI-H929 17
33539089 10.1021/acs.jmedchem.0c01467 Human immunodeficiency virus 1 16
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5465560 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5465560 Unchecked 11
23394865 10.1016/j.bmc.2013.01.009 Neutrophil 10
28214231 10.1016/j.bmc.2017.01.049 HCT-116 10
- 10.6019/CHEMBL4689842 U2OS 10
18183025 10.1038/nbt1358 Epidermal growth factor receptor 10
- 10.6019/CHEMBL5465560 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL5465560 Mast/stem cell growth factor receptor Kit 9
15958589 10.1158/0008-5472.can-05-0233 LP-1 9
26254279 10.18632/oncotarget.4214 Unchecked 9
- 10.6019/CHEMBL4689842 Fibroblast 9

Data from ChEMBL 36 via Core Engine