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Compound Detail

CHEMBL3695573

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COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3695573
Phase Preclinical
Structure Type MOL
InChI Key IBHXVVYFEIGWLJ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

575.6
MW (Da)
6.40
ALogP
8
HBA
3
HBD
136.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H29N7O4
MW 575.63
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -1.33

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.4 8.085 4.0 2
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 8.3 7.32 5.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.92 7.155 12.0 2
Mitogen-activated protein kinase 12
CHEMBL4674
 IC50 7.3 6.44 50.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 4.0 nM 8.4 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
Tyrosine-protein kinase HCK IC50 = 5.0 nM 8.3 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 12.0 nM 7.92 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
Mitogen-activated protein kinase 14 IC50 = 17.0 nM 7.77 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
Mitogen-activated protein kinase 12 IC50 = 50.0 nM 7.3 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 406.0 nM 6.39 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
Tyrosine-protein kinase HCK IC50 = 458.0 nM 6.34 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
Mitogen-activated protein kinase 12 IC50 = 2620.0 nM 5.58 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -

Data from ChEMBL 36 via Core Engine