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Compound Detail

CHEMBL4869634

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CC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4869634
Phase Preclinical
Structure Type MOL
InChI Key FWTKVRZMQJINSD-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
19
PK Parameters
15
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
4.41
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27FN6O2
MW 486.55
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.64

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 9.0 9.0 1.0 2
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.15 8.15 7.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.37 7.37 43.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 6.63 6.63 232.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 6.11 6.11 774.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.71 5.71 1970.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 5.65 5.65 2217.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.12 5.12 7491.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1608.61 ng.hr.mL-1 Rattus norvegicus
AUC 1660.89 ng.hr.mL-1 Rattus norvegicus
AUC 2851.58 ng.hr.mL-1 Rattus norvegicus
AUC 1715.26 ng.hr.mL-1 Rattus norvegicus
AUC 1682.33 ng.hr.mL-1 Rattus norvegicus
CL 8.53 mL.min-1.kg-1 Homo sapiens
CL 68.81 mL.min-1.kg-1 Rattus norvegicus
Cmax 1340.87 nM Rattus norvegicus
Cmax 832.8 nM Rattus norvegicus
Cmax 459.77 nM Rattus norvegicus
F 20.65 % Rattus norvegicus
F 35.45 % Rattus norvegicus
T1/2 3.397 hr Homo sapiens
T1/2 0.6015 hr Rattus norvegicus
T1/2 6.71 hr Rattus norvegicus
T1/2 4.4 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 0.67 hr Rattus norvegicus
Tmax 8.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 1.0 nM 9.0 Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay 34515481
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 1.0 nM 9.0 Inhibition of wild type human full length MKN1 (M1 to L424) expressed in mammali... 34515481
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 7.0 nM 8.15 Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay 34515481
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 7.0 nM 8.15 Inhibition of wild type human partial length MKN2 (G63 to S388 residues) express... 34515481
Serine/threonine-protein kinase pim-1 IC50 = 43.0 nM 7.37 Inhibition of full length recombinant human PIM1 using KKRNRTLTV as substrate in... 34515481
Serine/threonine-protein kinase pim-2 IC50 = 232.0 nM 6.63 Inhibition of recombinant human Pim2 (2 to end residues) using RSRHSSYPAGT as su... 34515481
Serine/threonine-protein kinase pim-3 IC50 = 774.0 nM 6.11 Inhibition of recombinant human Pim3 (2 to end residues) using RSRHSSYPAGT as su... 34515481
Epidermal growth factor receptor IC50 = 1970.0 nM 5.71 Inhibition of recombinant human EGFR (696 to end residues) using poly(Glu, Tyr) ... 34515481
Serine/threonine-protein kinase B-raf IC50 = 2217.0 nM 5.65 Inhibition of recombinant human B-Raf (416 to end residues) using myelin as subs... 34515481
Receptor tyrosine-protein kinase erbB-2 IC50 = 7491.0 nM 5.12 Inhibition of ERBB2 (unknown origin) by mobility shift assay 34515481

Literature References

PubMed DOI Target Context # Activities
34515481 10.1021/acs.jmedchem.1c01084 ADMET 26
34515481 10.1021/acs.jmedchem.1c01084 MOLM-13 19
34515481 10.1021/acs.jmedchem.1c01084 Unchecked 6
34515481 10.1021/acs.jmedchem.1c01084 MAP kinase-interacting serine/threonine-protein kinase 1 4
34515481 10.1021/acs.jmedchem.1c01084 MAP kinase-interacting serine/threonine-protein kinase 2 3
34515481 10.1021/acs.jmedchem.1c01084 Epidermal growth factor receptor 3
34515481 10.1021/acs.jmedchem.1c01084 Serine/threonine-protein kinase PIM 3
34515481 10.1021/acs.jmedchem.1c01084 Serine/threonine-protein kinase pim-1 2
34515481 10.1021/acs.jmedchem.1c01084 Serine/threonine-protein kinase pim-3 2
34515481 10.1021/acs.jmedchem.1c01084 Serine/threonine-protein kinase B-raf 2
34515481 10.1021/acs.jmedchem.1c01084 Receptor tyrosine-protein kinase erbB-2 2
34515481 10.1021/acs.jmedchem.1c01084 MAP kinase-interacting serine/threonine-protein kinase 1/2 2
34515481 10.1021/acs.jmedchem.1c01084 Serine/threonine-protein kinase pim-2 1
34515481 10.1021/acs.jmedchem.1c01084 HL-60 1
34515481 10.1021/acs.jmedchem.1c01084 K562 1

Data from ChEMBL 36 via Core Engine