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Compound Detail

CHEMBL2010872

CEP-11981
🧪 Phase II
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🧪 Phase II
CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2010872
Name CEP-11981
Phase Phase II
Structure Type MOL
InChI Key AEULIVPVIDOLIN-UHFFFAOYSA-N

Known Names

BOL-303213X Cep 11981 Cep-11981 CEP11981
27
Targets
45
Activities
3
Assay Types
20
PK Parameters
20
Publications
4
Known Names
2
Indications
2
Mechanisms

Molecular Properties

477.6
MW (Da)
4.73
ALogP
7
HBA
2
HBD
89.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C28H27N7O
MW 477.57
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.79

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tyrosine-protein kinase TIE-2 inhibitor INHIBITOR Angiopoietin-1 receptor ✓ ✓
Vascular endothelial growth factor receptor inhibitor INHIBITOR Vascular endothelial growth factor receptor ✓ ✓

Indications

Prostatic Neoplasms Neoplasms

Activity Summary

IC50 23 meas. best 8.52
EC50 20 meas. best 8.7
Ki 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 EC50 8.7 8.1857 2.0 7
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.52 8.52 3.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 8.52 8.52 3.0 1
Aorta
CHEMBL613606
 EC50 8.4 8.4 4.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.4 8.4 4.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.3 8.3 5.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 8.3 8.3 5.0 1
Tyrosine-protein kinase Blk
CHEMBL3343
 IC50 8.1 8.1 8.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.1 8.1 8.0 12
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.89 7.89 13.0 1
Nuclear receptor subfamily 2 group C member 2
CHEMBL5716
 IC50 7.85 7.85 14.0 1
Serine/threonine-protein kinase 3
CHEMBL4708
 IC50 7.68 7.68 21.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 7.66 7.48 22.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.43 7.43 37.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.38 7.38 42.0 1
Casein kinase I isoform alpha
CHEMBL2793
 IC50 7.32 7.32 48.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.15 7.15 71.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.11 7.11 78.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.05 7.05 89.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.03 7.03 93.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.88 6.88 132.0 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 6.85 6.85 140.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.61 6.61 246.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.3 6.3 500.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.54 5.54 2900.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.05 5.05 9000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2482.0 ng.hr.mL-1 Macaca fascicularis
AUC 8559.0 ng.hr.mL-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Macaca fascicularis
CL 4.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 1028.12 nM Macaca fascicularis
Cmax 2784.93 nM Rattus norvegicus
Cmax 2512.72 nM Mus musculus
Cmax 401.0 ng/g Mus musculus
Cmax 954.83 nM Mus musculus
Cmax 140.0 ng/g Mus musculus
F 93.0 % Macaca fascicularis
F 44.0 % Rattus norvegicus
T1/2 2.4 hr Macaca fascicularis
T1/2 1.7 hr Macaca fascicularis
T1/2 3.0 hr Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus
Tmax 2.0 hr Macaca fascicularis
Tmax 2.0 hr Rattus norvegicus
Vd 2.6 L.kg-1 Macaca fascicularis
Vd 1.3 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC EC50 = 2.0 nM 8.7 Antiangiogenic activity in HUVEC assessed as inhibition of capillary-tube format... 22148921
Vascular endothelial growth factor receptor 1 IC50 = 3.0 nM 8.52 Inhibition of human VEGFR1 using ATP as substrate 22148921
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of human TRK-A using ATP as substrate 22148921
Vascular endothelial growth factor receptor 2 IC50 = 4.0 nM 8.4 Inhibition of human recombinant VEGF-R2 expressed in baculovirus expression syst... 22148921
Aorta EC50 = 4.0 nM 8.4 Antiangiogenic activity in rat aortic rings assessed as inhibition of peak phase... 22148921
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 5.0 nM 8.3 Inhibition of human RET using ATP as substrate 22148921
BDNF/NT-3 growth factors receptor IC50 = 5.0 nM 8.3 Inhibition of human TRK-B using ATP as substrate 22148921
NON-PROTEIN TARGET EC50 = 8.0 nM 8.1 Antiangiogenic activity in BAEC assessed as inhibition of FGF-induced migration 22148921
HUVEC EC50 = 8.0 nM 8.1 Antiangiogenic activity in HUVEC assessed as inhibition of VEGF-induced survival 22148921
NON-PROTEIN TARGET EC50 = 8.0 nM 8.1 Antiangiogenic activity in HMVEC assessed as inhibition of FGF-induced migration 22148921
NON-PROTEIN TARGET EC50 = 8.0 nM 8.1 Antiangiogenic activity in BAEC assessed as inhibition of VEGF-induced survival 22148921
HUVEC EC50 = 8.0 nM 8.1 Antiangiogenic activity in HUVEC assessed as inhibition of FGF-induced prolifera... 22148921
NON-PROTEIN TARGET EC50 = 8.0 nM 8.1 Antiangiogenic activity in BAEC assessed as inhibition of VEGF-induced prolifera... 22148921
NON-PROTEIN TARGET EC50 = 8.0 nM 8.1 Antiangiogenic activity in HMVEC assessed as inhibition of VEGF-induced prolifer... 22148921
HUVEC EC50 = 8.0 nM 8.1 Antiangiogenic activity in HUVEC assessed as inhibition of VEGF-induced prolifer... 22148921
HUVEC EC50 = 8.0 nM 8.1 Antiangiogenic activity in HUVEC assessed as inhibition of FGF-induced survival 22148921
NON-PROTEIN TARGET EC50 = 8.0 nM 8.1 Antiangiogenic activity in HMVEC assessed as inhibition of FGF-induced survival 22148921
NON-PROTEIN TARGET EC50 = 8.0 nM 8.1 Antiangiogenic activity in BAEC assessed as inhibition of FGF-induced survival 22148921
Tyrosine-protein kinase Blk IC50 = 8.0 nM 8.1 Inhibition of mouse BLK using ATP as substrate 22148921
NON-PROTEIN TARGET EC50 = 8.0 nM 8.1 Antiangiogenic activity in HMVEC assessed as inhibition of VEGF-induced survival 22148921

Literature References

PubMed DOI Target Context # Activities
22148921 10.1021/jm201449n NON-PROTEIN TARGET 25
22148921 10.1021/jm201449n A-375 13
22148921 10.1021/jm201449n HUVEC 10
22148921 10.1021/jm201449n Cynomolgus monkey 8
22148921 10.1021/jm201449n P388 8
22148921 10.1021/jm201449n Rattus norvegicus 8
22148921 10.1021/jm201449n Unchecked 7
22148921 10.1021/jm201449n Mus musculus 6
22148921 10.1021/jm201449n ADMET 5
22148921 10.1021/jm201449n Liver 4
22148921 10.1021/jm201449n Plasma 3
22148921 10.1021/jm201449n Aorta 3
22148921 10.1021/jm201449n Angiopoietin-1 receptor 2
22148921 10.1021/jm201449n Adenosine receptor A2a 2
22148921 10.1021/jm201449n Muscarinic acetylcholine receptor M4 2
22148921 10.1021/jm201449n Vascular endothelial growth factor receptor 2 2
22148921 10.1021/jm201449n Cytochrome P450 3A4 2
22148921 10.1021/jm201449n Adenosine receptor A3 1
22148921 10.1021/jm201449n RAC-alpha serine/threonine-protein kinase 1
22148921 10.1021/jm201449n Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine