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Compound Detail

CHEMBL3408947

OCIFISERTIB
🧪 Phase II
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🧪 Phase II
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408947
Name OCIFISERTIB
Phase Phase II
Structure Type MOL
InChI Key DADASRPKWOGKCU-FVTQAUBDSA-N

Known Names

Cfi-400945 free base Ocifisertib
14
Targets
33
Activities
3
Assay Types
16
PK Parameters
20
Publications
2
Known Names
1
Indications
1
Mechanisms

Molecular Properties

534.7
MW (Da)
5.73
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -sertib

Extended Properties

Molecular Formula C33H34N4O3
MW 534.66
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.14

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine/threonine-protein kinase PLK4 inhibitor INHIBITOR Serine/threonine-protein kinase PLK4 ✓ ✓

Indications

Neoplasms

Activity Summary

IC50 16 meas. best 8.55
EC50 15 meas. best 7.92
Ki 2 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK4
CHEMBL3788
 Ki 9.59 9.59 0.3 2
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 8.55 8.47 2.8 3
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.22 8.22 6.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 8.05 8.05 9.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 EC50 7.92 7.915 12.0 2
Angiopoietin-1 receptor
CHEMBL4128
 IC50 7.66 7.66 22.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 EC50 7.08 7.08 84.0 2
BDNF/NT-3 growth factors receptor
CHEMBL4898
 EC50 7.06 7.06 88.0 2
Aurora kinase B/Inner centromere protein
CHEMBL3430907
 IC50 7.01 7.01 98.0 1
Aurora kinase B
CHEMBL2185
 EC50 6.99 6.99 102.0 2
Aurora kinase B/Inner centromere protein
CHEMBL3430907
 EC50 6.99 6.99 102.0 1
Angiopoietin-1 receptor
CHEMBL4128
 EC50 6.93 6.93 117.0 2
Aurora kinase A
CHEMBL4722
 IC50 6.85 6.85 140.0 1
Unchecked
CHEMBL612545
 EC50 6.33 6.33 466.0 1
Aurora kinase A
CHEMBL4722
 EC50 6.29 6.29 510.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.26 6.26 550.0 1
Unchecked
CHEMBL612545
 IC50 6.26 6.26 550.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.03 6.03 940.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 EC50 5.96 5.96 1100.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.85 5.85 1400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.51 5.425 3100.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 4.92 4.92 11910.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 9800.0 ng.hr.mL-1 Mus musculus
AUC 534.0 ng.hr.mL-1 Rattus norvegicus
AUC 767.0 ng.hr.mL-1 Rattus norvegicus
AUC 1054.0 ng.hr.mL-1 Canis lupus familiaris
AUC 3460.0 ng.hr.mL-1 Canis lupus familiaris
CL 31.67 mL.min-1.kg-1 Rattus norvegicus
CL 16.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 4114.76 nM Mus musculus
F 21.0 % Rattus norvegicus
F 66.0 % Canis lupus familiaris
T1/2 0.4 hr Mus musculus
T1/2 0.8833 hr Rattus norvegicus
T1/2 0.7167 hr Canis lupus familiaris
T1/2 1.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 2.1 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK4 Ki = 0.26 nM 9.59 Competitive inhibition of PLK-4 (unknown origin) 25791677
Serine/threonine-protein kinase PLK4 Ki = 0.26 nM 9.59 Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis ... 25723005
Serine/threonine-protein kinase PLK4 IC50 = 2.8 nM 8.55 Inhibition of PLK-4 (unknown origin) 25791677
Serine/threonine-protein kinase PLK4 IC50 = 2.8 nM 8.55 Inhibition of PLK4 (unknown origin) by ELISA 25723005
Serine/threonine-protein kinase PLK4 IC50 = 4.85 nM 8.31 Inhibition of PLK4 (unknown origin) by Lanthascreen Eu Kinase binding assay 35576702
High affinity nerve growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of TRKA (unknown origin) by FRET analysis 25723005
BDNF/NT-3 growth factors receptor IC50 = 9.0 nM 8.05 Inhibition of TRKB (unknown origin) by FRET analysis 25723005
Serine/threonine-protein kinase PLK4 EC50 = 12.0 nM 7.92 Inhibition of PLK4 (unknown origin) by cell-based assay 25723005
Serine/threonine-protein kinase PLK4 EC50 = 12.3 nM 7.91 Inhibition of PLK-4 (unknown origin) 25791677
Angiopoietin-1 receptor IC50 = 22.0 nM 7.66 Inhibition of TIE2 (unknown origin) by FRET analysis 25723005
High affinity nerve growth factor receptor EC50 = 84.0 nM 7.08 Inhibition of TRKA (unknown origin) by cell-based assay 25723005
High affinity nerve growth factor receptor EC50 = 84.0 nM 7.08 Inhibition of TRKA (unknown origin) 25791677
BDNF/NT-3 growth factors receptor EC50 = 88.0 nM 7.06 Inhibition of TRKB (unknown origin) by cell-based assay 25723005
BDNF/NT-3 growth factors receptor EC50 = 88.0 nM 7.06 Inhibition of TRKB (unknown origin) 25791677
Aurora kinase B/Inner centromere protein IC50 = 98.0 nM 7.01 Inhibition of AURKB/INCENP (unknown origin) by FRET analysis 25723005
Aurora kinase B EC50 = 102.0 nM 6.99 Inhibition of AURKB (unknown origin) 35859866
Aurora kinase B EC50 = 102.0 nM 6.99 Inhibition of AURKB (unknown origin) 25791677
Aurora kinase B/Inner centromere protein EC50 = 102.0 nM 6.99 Inhibition of AURKB/INCENP (unknown origin) by cell-based assay 25723005
Angiopoietin-1 receptor EC50 = 117.0 nM 6.93 Inhibition of TIE2/TEK (unknown origin) 25791677
Angiopoietin-1 receptor EC50 = 117.0 nM 6.93 Inhibition of TIE2 (unknown origin) by cell-based assay 25723005

Literature References

PubMed DOI Target Context # Activities
25723005 10.1021/jm5005336 NON-PROTEIN TARGET 10
25723005 10.1021/jm5005336 Canis familiaris 5
25723005 10.1021/jm5005336 Rattus norvegicus 5
25723005 10.1021/jm5005336 Mus musculus 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25723005 10.1021/jm5005336 MDA-MB-468 3
25723005 10.1021/jm5005336 Serine/threonine-protein kinase PLK4 3
25791677 10.1016/j.ejmech.2015.03.020 Serine/threonine-protein kinase PLK4 3
25723005 10.1021/jm5005336 A549 3
25723005 10.1021/jm5005336 Liver microsome 3
25723005 10.1021/jm5005336 Aurora kinase A 2
25723005 10.1021/jm5005336 Aurora kinase B/Inner centromere protein 2
25723005 10.1021/jm5005336 Cytochrome P450 3A4 2
25723005 10.1021/jm5005336 Angiopoietin-1 receptor 2
- 10.6019/CHEMBL4495565 ADMET 2
25723005 10.1021/jm5005336 High affinity nerve growth factor receptor 2
25723005 10.1021/jm5005336 BDNF/NT-3 growth factors receptor 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/EOS300033 SARS-CoV-2 1
25723005 10.1021/jm5005336 HMEC 1

Data from ChEMBL 36 via Core Engine