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Compound Detail

CHEMBL5194667

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CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1C(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194667
Phase Preclinical
Structure Type MOL
InChI Key QHPJIUARPKBLQQ-SFHVURJKSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

369.8
MW (Da)
4.88
ALogP
4
HBA
1
HBD
61.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClF2N3O
MW 369.84
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 11 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL3830
 IC50 9.25 9.1463 0.6 8
BMP-2-inducible protein kinase
CHEMBL4522
 IC50 6.58 6.58 260.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 6.31 6.31 490.0 1
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 IC50 = 0.56 nM 9.25 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.56 nM 9.25 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.56 nM 9.25 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.56 nM 9.25 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.56 nM 9.25 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 0.56 nM 9.25 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 0.8 nM 9.1 Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... 35261239
AP2-associated protein kinase 1 IC50 = 2.7 nM 8.57 Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... 35261239
BMP-2-inducible protein kinase IC50 = 260.0 nM 6.58 Inhibition of BIKE (unknown origin) 35261239
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 490.0 nM 6.31 Inhibition of MNK1 (unknown origin) 35261239
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of IGFR (unknown origin) 35261239

Literature References

PubMed DOI Target Context # Activities
35261239 10.1021/acs.jmedchem.1c02132 ADMET 4
35261239 10.1021/acs.jmedchem.1c02132 AP2-associated protein kinase 1 2
35261239 10.1021/acs.jmedchem.1c02132 Cytochrome P450 3A4 1
35261239 10.1021/acs.jmedchem.1c02132 BMP-2-inducible protein kinase 1
35261239 10.1021/acs.jmedchem.1c02132 MAP kinase-interacting serine/threonine-protein kinase 1 1
35261239 10.1021/acs.jmedchem.1c02132 Unchecked 1

Data from ChEMBL 36 via Core Engine