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Compound Detail

CHEMBL94678

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COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94678
Phase Preclinical
Structure Type MOL
InChI Key KOZFSFOOLUUIGY-BLIZRMSTSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.66
ALogP
7
HBA
2
HBD
94.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H21N3O5
MW 467.48
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness 1.03

Activity Summary

IC50 9 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.92 8.7133 1.2 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.72 7.72 19.0 2
Myosin light chain kinase, smooth muscle
CHEMBL2428
 IC50 7.6 7.6 25.0 1
Protein kinase C (PKC)
CHEMBL2093867
 IC50 6.94 6.94 114.0 1
Unchecked
CHEMBL612545
 IC50 6.94 6.94 114.0 1
Protein kinase C theta type
CHEMBL3920
 IC50 5.96 5.96 1090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 1.2 nM 8.92 Inhibition of nerve growth factor receptor, trkA 12270156
High affinity nerve growth factor receptor IC50 = 1.2 nM 8.92 Inhibition of baculovirus expressed human trkA 15916429
High affinity nerve growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of NGF-stimulated TrkA phosphorylation in NIH3T3 cells 15916429
Vascular endothelial growth factor receptor 2 IC50 = 19.0 nM 7.72 Inhibition of VEGF-receptor 2 (KDR) 12270156
Vascular endothelial growth factor receptor 2 IC50 = 19.0 nM 7.72 Inhibition of baculovirus expressed human VEGFR2 15916429
Myosin light chain kinase, smooth muscle IC50 = 25.0 nM 7.6 Inhibition of Myosin light chain kinase 1 (MLCK1) 12270156
Protein kinase C (PKC) IC50 = 114.0 nM 6.94 Inhibition of protein kinase C (PKC) 12270156
Unchecked IC50 = 114.0 nM 6.94 Inhibition of [gamma-32P]-ATP binding to protein kinase C (1.5 ng) done for 10 m... 15916429
Protein kinase C theta type IC50 = 1090.0 nM 5.96 Inhibition of PKCtheta (unknown origin) by HTRF assay 33100009

Literature References

PubMed DOI Target Context # Activities
15916429 10.1021/jm040178m High affinity nerve growth factor receptor 2
15916429 10.1021/jm040178m Unchecked 2
33100009 10.1021/acs.jmedchem.0c01271 Protein kinase C theta type 2
12270156 10.1016/s0960-894x(02)00638-8 Protein kinase C (PKC) 1
12270156 10.1016/s0960-894x(02)00638-8 High affinity nerve growth factor receptor 1
12270156 10.1016/s0960-894x(02)00638-8 Vascular endothelial growth factor receptor 2 1
12270156 10.1016/s0960-894x(02)00638-8 Myosin light chain kinase, smooth muscle 1
15916429 10.1021/jm040178m Vascular endothelial growth factor receptor 2 1
36764122 10.1016/j.ejmech.2023.115181 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine